Molecule SMILES: CC1C(C)N1CCC=O
Rotational constants A, B, C (GHz): 3.067, 0.76667, 0.71354
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1676.9064
Zero-point vibrational energy (Hartree): 0.191147
Internal energy at 0 K (Hartree): -404.328914
Internal energy at 298.15 K (Hartree): -404.318216
Enthalpy at 298.15 K (Hartree): -404.317272
Free energy at 298.15 K (Hartree): -404.365963
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -2039.103673189
Atomization energy at 298.15 K (kcal/mol): -2051.9431348381
Atomization enthalpy at 298.15 K (kcal/mol): -2064.391030871
Atomization free energy at 298.15 K (kcal/mol): -1892.7328063761