Molecule SMILES: CC1CCC(=O)NC1C
Rotational constants A, B, C (GHz): 2.71104, 1.27851, 0.98855
Dipole moment mu (Debye): 3.9972
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1272.0279
Zero-point vibrational energy (Hartree): 0.195874
Internal energy at 0 K (Hartree): -404.41109
Internal energy at 298.15 K (Hartree): -404.401945
Enthalpy at 298.15 K (Hartree): -404.401
Free energy at 298.15 K (Hartree): -404.444762
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -2090.6698527731
Atomization energy at 298.15 K (kcal/mol): -2104.4838358991
Atomization enthalpy at 298.15 K (kcal/mol): -2116.931104423
Atomization free energy at 298.15 K (kcal/mol): -1942.1798880671