Molecule SMILES: CCC(=O)CN1CC1C
Rotational constants A, B, C (GHz): 3.48683, 0.88094, 0.82361
Dipole moment mu (Debye): 1.7606
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1535.2084
Zero-point vibrational energy (Hartree): 0.191469
Internal energy at 0 K (Hartree): -404.336854
Internal energy at 298.15 K (Hartree): -404.326375
Enthalpy at 298.15 K (Hartree): -404.325431
Free energy at 298.15 K (Hartree): -404.373233
Heat capacity at 298.15 K (cal/mol K): 37.619
Atomization energy at 0 K (kcal/mol): -2044.0860946491
Atomization energy at 298.15 K (kcal/mol): -2057.062980769
Atomization enthalpy at 298.15 K (kcal/mol): -2069.510876802
Atomization free energy at 298.15 K (kcal/mol): -1897.294796806