mol_id
stringlengths
5
10
smiles
stringlengths
1
28
A
float64
0
620k
B
float64
0.34
438
C
float64
0.33
283
mu
float64
0
25.2
alpha
float64
6.31
132
homo
float64
-0.43
-0.1
lumo
float64
-0.18
0.19
gap
float64
0.04
0.62
r2
float64
19
3.37k
zpve
float64
0.02
0.27
u0
float64
-714.57
-40.48
u298
float64
-714.56
-40.48
h298
float64
-714.56
-40.48
g298
float64
-714.6
-40.5
cv
float64
6
47
u0_atom
float64
-2,608.45
-213.09
u298_atom
float64
-2,626.41
-213.97
h298_atom
float64
-2,643.01
-215.16
g298_atom
float64
-2,417.12
-201.41
gdb_24485
c1cc2c(nc1)CC=C2
3.837
1.64
1.15708
1.7624
85.41
-0.2231
-0.0295
0.1936
1,007.8567
0.128496
-363.695228
-363.689001
-363.688057
-363.725593
25.691
-1,779.163718
-1,789.478083
-1,798.368003
-1,668.96749
gdb_86579
CC1NC(C1O)C(C)=O
2.86924
1.1504
0.91599
1.209
76.32
-0.2314
-0.0198
0.2117
1,325.3005
0.168767
-440.284565
-440.274464
-440.273519
-440.320457
36.137
-1,874.941044
-1,886.377395
-1,897.638672
-1,740.959087
gdb_125
COCC#N
29.69812
2.46416
2.34273
4.5445
40.22
-0.2859
0.008
0.2939
509.5881
0.078474
-247.198
-247.192237
-247.191293
-247.226866
18.14
-946.207643
-951.478719
-956.813173
-884.694191
gdb_20817
CCc1cncnn1
4.87885
1.55761
1.29735
2.7102
68.73
-0.2351
-0.071
0.1641
943.5754
0.12031
-358.859587
-358.852472
-358.851528
-358.89192
25.43
-1,488.597558
-1,497.46426
-1,505.761811
-1,388.147172
gdb_65428
CC1(CN1CC#C)C=O
3.87949
0.97082
0.89957
2.9807
79.18
-0.2413
-0.0231
0.2183
1,314.0167
0.143775
-401.890669
-401.880896
-401.879952
-401.925475
35.28
-1,764.786231
-1,774.651928
-1,784.72784
-1,643.749785
gdb_26238
CC(O)C1=CN=C(N)O1
3.4399
1.05586
0.96433
2.3345
71.83
-0.208
0.0216
0.2296
1,270.0482
0.136143
-455.180456
-455.171495
-455.170551
-455.214404
33.02
-1,661.350158
-1,670.835584
-1,680.3185
-1,545.896659
gdb_96307
OC1CCNCC(=O)C1
2.09259
1.53466
0.97732
2.0132
75.46
-0.2286
-0.0169
0.2117
1,220.4187
0.172285
-440.299515
-440.290825
-440.289881
-440.333016
33.478
-1,884.322303
-1,896.64407
-1,907.905974
-1,748.839973
gdb_29623
c1c(c(co1)OC=O)O
3.30922
1.14066
0.87184
1.6887
61.93
-0.2287
-0.0172
0.2115
1,214.5986
0.088295
-493.727391
-493.719542
-493.718597
-493.760526
28.125
-1,401.93229
-1,408.561295
-1,415.671599
-1,312.814716