Molecule SMILES: CCN1C(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.17668, 1.31486, 0.93121
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1354.5153
Zero-point vibrational energy (Hartree): 0.191144
Internal energy at 0 K (Hartree): -404.356683
Internal energy at 298.15 K (Hartree): -404.346204
Enthalpy at 298.15 K (Hartree): -404.34526
Free energy at 298.15 K (Hartree): -404.392271
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -2056.52897061
Atomization energy at 298.15 K (kcal/mol): -2069.5058567301
Atomization enthalpy at 298.15 K (kcal/mol): -2081.953752763
Atomization free energy at 298.15 K (kcal/mol): -1909.241313148