Molecule SMILES: CCN1CC(C)C1C=O
Rotational constants A, B, C (GHz): 2.34935, 1.13741, 0.85041
Dipole moment mu (Debye): 2.7856
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1439.2173
Zero-point vibrational energy (Hartree): 0.1919
Internal energy at 0 K (Hartree): -404.339236
Internal energy at 298.15 K (Hartree): -404.329005
Enthalpy at 298.15 K (Hartree): -404.328061
Free energy at 298.15 K (Hartree): -404.375281
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -2045.5808210871
Atomization energy at 298.15 K (kcal/mol): -2058.7133294391
Atomization enthalpy at 298.15 K (kcal/mol): -2071.161225472
Atomization free energy at 298.15 K (kcal/mol): -1898.579935238