Molecule SMILES: O=CC1CCCN2CC12
Rotational constants A, B, C (GHz): 2.78889, 1.39078, 1.08138
Dipole moment mu (Debye): 1.4695
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1154.0496
Zero-point vibrational energy (Hartree): 0.172344
Internal energy at 0 K (Hartree): -403.138872
Internal energy at 298.15 K (Hartree): -403.130714
Enthalpy at 298.15 K (Hartree): -403.12977
Free energy at 298.15 K (Hartree): -403.171984
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1920.1932277251
Atomization energy at 298.15 K (kcal/mol): -1932.849456746
Atomization enthalpy at 298.15 K (kcal/mol): -1944.111360769
Atomization free energy at 298.15 K (kcal/mol): -1784.722819751