Molecule SMILES: O=CC1CCN1C=O
Rotational constants A, B, C (GHz): 3.64533, 1.40751, 1.07355
Dipole moment mu (Debye): 2.954
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1046.4729
Zero-point vibrational energy (Hartree): 0.117872
Internal energy at 0 K (Hartree): -399.811748
Internal energy at 298.15 K (Hartree): -399.803764
Enthalpy at 298.15 K (Hartree): -399.80282
Free energy at 298.15 K (Hartree): -399.845441
Heat capacity at 298.15 K (cal/mol K): 26.984
Atomization energy at 0 K (kcal/mol): -1482.7774116221
Atomization energy at 298.15 K (kcal/mol): -1491.098808471
Atomization enthalpy at 298.15 K (kcal/mol): -1499.396359978
Atomization free energy at 298.15 K (kcal/mol): -1383.284604654