Molecule SMILES: COC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.18907, 1.45812, 1.30054
Dipole moment mu (Debye): 0.9351
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1078.8946
Zero-point vibrational energy (Hartree): 0.184191
Internal energy at 0 K (Hartree): -387.037557
Internal energy at 298.15 K (Hartree): -387.029843
Enthalpy at 298.15 K (Hartree): -387.028898
Free energy at 298.15 K (Hartree): -387.069557
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -2005.221324734
Atomization energy at 298.15 K (kcal/mol): -2019.0453480041
Atomization enthalpy at 298.15 K (kcal/mol): -2030.899620523
Atomization free energy at 298.15 K (kcal/mol): -1862.675752785