Molecule SMILES: OC1C2CCC1CCC2
Rotational constants A, B, C (GHz): 2.3793, 1.5908, 1.4982
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1058.1817
Zero-point vibrational energy (Hartree): 0.209978
Internal energy at 0 K (Hartree): -388.323891
Internal energy at 298.15 K (Hartree): -388.315938
Enthalpy at 298.15 K (Hartree): -388.314994
Free energy at 298.15 K (Hartree): -388.355698
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -2184.5558668261
Atomization energy at 298.15 K (kcal/mol): -2200.0070209331
Atomization enthalpy at 298.15 K (kcal/mol): -2213.047912971
Atomization free energy at 298.15 K (kcal/mol): -2028.518223868