Molecule SMILES: CC1(CCC(=O)N1C)C
Rotational constants A, B, C (GHz): 2.3073, 1.54237, 1.17962
Dipole moment mu (Debye): 3.8108
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1164.4182
Zero-point vibrational energy (Hartree): 0.194044
Internal energy at 0 K (Hartree): -404.413186
Internal energy at 298.15 K (Hartree): -404.403574
Enthalpy at 298.15 K (Hartree): -404.402629
Free energy at 298.15 K (Hartree): -404.447017
Heat capacity at 298.15 K (cal/mol K): 36.609
Atomization energy at 0 K (kcal/mol): -2091.985111637
Atomization energy at 298.15 K (kcal/mol): -2105.50604806
Atomization enthalpy at 298.15 K (kcal/mol): -2117.953316584
Atomization free energy at 298.15 K (kcal/mol): -1943.594920862