Molecule SMILES: CC1(CN1CCC=O)C
Rotational constants A, B, C (GHz): 4.2832, 0.66006, 0.63564
Dipole moment mu (Debye): 2.8841
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1826.0079
Zero-point vibrational energy (Hartree): 0.190617
Internal energy at 0 K (Hartree): -404.334918
Internal energy at 298.15 K (Hartree): -404.324268
Enthalpy at 298.15 K (Hartree): -404.323324
Free energy at 298.15 K (Hartree): -404.371645
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -2042.8712372251
Atomization energy at 298.15 K (kcal/mol): -2055.7408193061
Atomization enthalpy at 298.15 K (kcal/mol): -2068.188715339
Atomization free energy at 298.15 K (kcal/mol): -1896.298312514