Molecule SMILES: CCN1CC1(C)CC=O
Rotational constants A, B, C (GHz): 4.34159, 0.75369, 0.7173
Dipole moment mu (Debye): 2.8155
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1656.7383
Zero-point vibrational energy (Hartree): 0.190695
Internal energy at 0 K (Hartree): -404.334487
Internal energy at 298.15 K (Hartree): -404.323848
Enthalpy at 298.15 K (Hartree): -404.322903
Free energy at 298.15 K (Hartree): -404.371119
Heat capacity at 298.15 K (cal/mol K): 37.928
Atomization energy at 0 K (kcal/mol): -2042.6007808461
Atomization energy at 298.15 K (kcal/mol): -2055.4772655261
Atomization enthalpy at 298.15 K (kcal/mol): -2067.92453405
Atomization free energy at 298.15 K (kcal/mol): -1895.9682427801