Molecule SMILES: CCN1CC(=O)CC1C
Rotational constants A, B, C (GHz): 2.21831, 1.27987, 0.961
Dipole moment mu (Debye): 2.6256
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1334.5602
Zero-point vibrational energy (Hartree): 0.19309
Internal energy at 0 K (Hartree): -404.371313
Internal energy at 298.15 K (Hartree): -404.361591
Enthalpy at 298.15 K (Hartree): -404.360647
Free energy at 298.15 K (Hartree): -404.406644
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -2065.70942728
Atomization energy at 298.15 K (kcal/mol): -2079.161337713
Atomization enthalpy at 298.15 K (kcal/mol): -2091.609233746
Atomization free energy at 298.15 K (kcal/mol): -1918.260500005