Molecule SMILES: CN=COC1CC1C=O
Rotational constants A, B, C (GHz): 2.6324, 0.90831, 0.72177
Dipole moment mu (Debye): 3.1126
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1572.4855
Zero-point vibrational energy (Hartree): 0.144546
Internal energy at 0 K (Hartree): -439.06918
Internal energy at 298.15 K (Hartree): -439.059525
Enthalpy at 298.15 K (Hartree): -439.05858
Free energy at 298.15 K (Hartree): -439.105142
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1740.1276376481
Atomization energy at 298.15 K (kcal/mol): -1750.066752699
Atomization enthalpy at 298.15 K (kcal/mol): -1760.142037203
Atomization free energy at 298.15 K (kcal/mol): -1619.560568424