Molecule SMILES: CC1(CO)CN1CC=O
Rotational constants A, B, C (GHz): 4.48971, 0.72502, 0.69055
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1639.1676
Zero-point vibrational energy (Hartree): 0.167403
Internal energy at 0 K (Hartree): -440.25505
Internal energy at 298.15 K (Hartree): -440.244741
Enthalpy at 298.15 K (Hartree): -440.243796
Free energy at 298.15 K (Hartree): -440.291144
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -1856.420115564
Atomization energy at 298.15 K (kcal/mol): -1867.725945217
Atomization enthalpy at 298.15 K (kcal/mol): -1878.987221731
Atomization free energy at 298.15 K (kcal/mol): -1722.564915756