Molecule SMILES: O=CC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 3.44643, 0.96392, 0.90163
Dipole moment mu (Debye): 2.7765
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1318.7794
Zero-point vibrational energy (Hartree): 0.147819
Internal energy at 0 K (Hartree): -439.128054
Internal energy at 298.15 K (Hartree): -439.119192
Enthalpy at 298.15 K (Hartree): -439.118248
Free energy at 298.15 K (Hartree): -439.163271
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1777.0716025141
Atomization energy at 298.15 K (kcal/mol): -1787.508332202
Atomization enthalpy at 298.15 K (kcal/mol): -1797.584244215
Atomization free energy at 298.15 K (kcal/mol): -1656.0370390851