Molecule SMILES: CC1CC1C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.80938, 1.0609, 0.97364
Dipole moment mu (Debye): 3.287
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1378.8015
Zero-point vibrational energy (Hartree): 0.192871
Internal energy at 0 K (Hartree): -404.370595
Internal energy at 298.15 K (Hartree): -404.360013
Enthalpy at 298.15 K (Hartree): -404.359068
Free energy at 298.15 K (Hartree): -404.407005
Heat capacity at 298.15 K (cal/mol K): 37.605
Atomization energy at 0 K (kcal/mol): -2065.258875818
Atomization energy at 298.15 K (kcal/mol): -2078.171128511
Atomization enthalpy at 298.15 K (kcal/mol): -2090.618397035
Atomization free energy at 298.15 K (kcal/mol): -1918.4870307541