Molecule SMILES: OC1C2C1C1(CN21)C=O
Rotational constants A, B, C (GHz): 4.83031, 1.06264, 0.97945
Dipole moment mu (Debye): 3.5269
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1179.5608
Zero-point vibrational energy (Hartree): 0.122472
Internal energy at 0 K (Hartree): -437.786687
Internal energy at 298.15 K (Hartree): -437.778738
Enthalpy at 298.15 K (Hartree): -437.777794
Free energy at 298.15 K (Hartree): -437.819063
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1563.203357625
Atomization energy at 298.15 K (kcal/mol): -1572.435897542
Atomization enthalpy at 298.15 K (kcal/mol): -1581.325817545
Atomization free energy at 298.15 K (kcal/mol): -1453.7570028991