Molecule SMILES: O=CCN1CCC1C=O
Rotational constants A, B, C (GHz): 3.1114, 0.86874, 0.71893
Dipole moment mu (Debye): 2.1895
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1519.7532
Zero-point vibrational energy (Hartree): 0.144858
Internal energy at 0 K (Hartree): -439.069225
Internal energy at 298.15 K (Hartree): -439.05987
Enthalpy at 298.15 K (Hartree): -439.058926
Free energy at 298.15 K (Hartree): -439.105058
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1740.1558755531
Atomization energy at 298.15 K (kcal/mol): -1750.2832433041
Atomization enthalpy at 298.15 K (kcal/mol): -1760.359155317
Atomization free energy at 298.15 K (kcal/mol): -1619.507857668