Molecule SMILES: CN1CC1C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.23323, 1.04753, 0.92528
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1414
Electronic spatial extent r2 (Bohr^2): 1325.4725
Zero-point vibrational energy (Hartree): 0.144532
Internal energy at 0 K (Hartree): -439.082416
Internal energy at 298.15 K (Hartree): -439.072677
Enthalpy at 298.15 K (Hartree): -439.071733
Free energy at 298.15 K (Hartree): -439.118018
Heat capacity at 298.15 K (cal/mol K): 34.261
Atomization energy at 0 K (kcal/mol): -1748.4333467721
Atomization energy at 298.15 K (kcal/mol): -1758.319751067
Atomization enthalpy at 298.15 K (kcal/mol): -1768.39566308
Atomization free energy at 298.15 K (kcal/mol): -1627.640374308