Molecule SMILES: CCN1C(C)C1CC=O
Rotational constants A, B, C (GHz): 2.01753, 1.22283, 0.89354
Dipole moment mu (Debye): 2.6387
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1397.808
Zero-point vibrational energy (Hartree): 0.191245
Internal energy at 0 K (Hartree): -404.328395
Internal energy at 298.15 K (Hartree): -404.317802
Enthalpy at 298.15 K (Hartree): -404.316858
Free energy at 298.15 K (Hartree): -404.364989
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -2038.777996018
Atomization energy at 298.15 K (kcal/mol): -2051.683346112
Atomization enthalpy at 298.15 K (kcal/mol): -2064.131242145
Atomization free energy at 298.15 K (kcal/mol): -1892.12161261