Molecule SMILES: CCN1CC1(CC)C=O
Rotational constants A, B, C (GHz): 2.69819, 1.00187, 0.85692
Dipole moment mu (Debye): 3.0552
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1474.4895
Zero-point vibrational energy (Hartree): 0.191351
Internal energy at 0 K (Hartree): -404.338174
Internal energy at 298.15 K (Hartree): -404.327685
Enthalpy at 298.15 K (Hartree): -404.326741
Free energy at 298.15 K (Hartree): -404.373968
Heat capacity at 298.15 K (cal/mol K): 37.828
Atomization energy at 0 K (kcal/mol): -2044.914406529
Atomization energy at 298.15 K (kcal/mol): -2057.885017559
Atomization enthalpy at 298.15 K (kcal/mol): -2070.332913592
Atomization free energy at 298.15 K (kcal/mol): -1897.756015921