Molecule SMILES: OC1CC=CCC11CC1
Rotational constants A, B, C (GHz): 2.36591, 1.59377, 1.32849
Dipole moment mu (Debye): 1.5194
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1083.7331
Zero-point vibrational energy (Hartree): 0.1839
Internal energy at 0 K (Hartree): -387.09298
Internal energy at 298.15 K (Hartree): -387.084648
Enthalpy at 298.15 K (Hartree): -387.083704
Free energy at 298.15 K (Hartree): -387.125428
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -2039.9997560411
Atomization energy at 298.15 K (kcal/mol): -2053.435978749
Atomization enthalpy at 298.15 K (kcal/mol): -2065.290878777
Atomization free energy at 298.15 K (kcal/mol): -1897.735308124