Molecule SMILES: O=CC1CCCC2CN12
Rotational constants A, B, C (GHz): 2.85228, 1.38151, 1.0536
Dipole moment mu (Debye): 2.557
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1167.1954
Zero-point vibrational energy (Hartree): 0.172206
Internal energy at 0 K (Hartree): -403.1398
Internal energy at 298.15 K (Hartree): -403.131645
Enthalpy at 298.15 K (Hartree): -403.130701
Free energy at 298.15 K (Hartree): -403.172843
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1920.775556077
Atomization energy at 298.15 K (kcal/mol): -1933.4336676251
Atomization enthalpy at 298.15 K (kcal/mol): -1944.695571648
Atomization free energy at 298.15 K (kcal/mol): -1785.261849982