Molecule SMILES: O=CNCC1CC1C=O
Rotational constants A, B, C (GHz): 3.73893, 0.70443, 0.63512
Dipole moment mu (Debye): 5.031
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1705.7138
Zero-point vibrational energy (Hartree): 0.146515
Internal energy at 0 K (Hartree): -439.105088
Internal energy at 298.15 K (Hartree): -439.095638
Enthalpy at 298.15 K (Hartree): -439.094694
Free energy at 298.15 K (Hartree): -439.141336
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1762.6602308201
Atomization energy at 298.15 K (kcal/mol): -1772.727985216
Atomization enthalpy at 298.15 K (kcal/mol): -1782.803897229
Atomization free energy at 298.15 K (kcal/mol): -1642.2726291701