Molecule SMILES: CN=c1[nH]c(co1)O
Rotational constants A, B, C (GHz): 6.85317, 1.31707, 1.11273
Dipole moment mu (Debye): 3.8299
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1015.3843
Zero-point vibrational energy (Hartree): 0.106156
Internal energy at 0 K (Hartree): -415.866103
Internal energy at 298.15 K (Hartree): -415.857875
Enthalpy at 298.15 K (Hartree): -415.856931
Free energy at 298.15 K (Hartree): -415.899336
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1368.281491973
Atomization energy at 298.15 K (kcal/mol): -1375.560596373
Atomization enthalpy at 298.15 K (kcal/mol): -1383.265151875
Atomization free energy at 298.15 K (kcal/mol): -1274.877404832