Molecule SMILES: CC(O)CN1CCC1=O
Rotational constants A, B, C (GHz): 3.26022, 1.08403, 0.85509
Dipole moment mu (Debye): 4.5366
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1377.3443
Zero-point vibrational energy (Hartree): 0.170793
Internal energy at 0 K (Hartree): -440.315244
Internal energy at 298.15 K (Hartree): -440.305965
Enthalpy at 298.15 K (Hartree): -440.30502
Free energy at 298.15 K (Hartree): -440.349891
Heat capacity at 298.15 K (cal/mol K): 34.036
Atomization energy at 0 K (kcal/mol): -1894.1923923101
Atomization energy at 298.15 K (kcal/mol): -1906.144556233
Atomization enthalpy at 298.15 K (kcal/mol): -1917.405832747
Atomization free energy at 298.15 K (kcal/mol): -1759.429186979