Molecule SMILES: COC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.23551, 1.44997, 1.26077
Dipole moment mu (Debye): 1.0411
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1088.4569
Zero-point vibrational energy (Hartree): 0.184173
Internal energy at 0 K (Hartree): -387.041308
Internal energy at 298.15 K (Hartree): -387.033614
Enthalpy at 298.15 K (Hartree): -387.03267
Free energy at 298.15 K (Hartree): -387.073304
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -2007.5751109931
Atomization energy at 298.15 K (kcal/mol): -2021.411684443
Atomization enthalpy at 298.15 K (kcal/mol): -2033.266584471
Atomization free energy at 298.15 K (kcal/mol): -1865.0270290081