Molecule SMILES: COC1CC1OC(C)C
Rotational constants A, B, C (GHz): 3.25272, 0.82987, 0.75128
Dipole moment mu (Debye): 1.6018
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1658.8145
Zero-point vibrational energy (Hartree): 0.202043
Internal energy at 0 K (Hartree): -425.390333
Internal energy at 298.15 K (Hartree): -425.379496
Enthalpy at 298.15 K (Hartree): -425.378551
Free energy at 298.15 K (Hartree): -425.426988
Heat capacity at 298.15 K (cal/mol K): 39.061
Atomization energy at 0 K (kcal/mol): -2089.5729670411
Atomization energy at 298.15 K (kcal/mol): -2103.2137576831
Atomization enthalpy at 298.15 K (kcal/mol): -2116.254022212
Atomization free energy at 298.15 K (kcal/mol): -1936.321464043