Molecule SMILES: COC12COC1C2(C)C
Rotational constants A, B, C (GHz): 2.07195, 1.65862, 1.22038
Dipole moment mu (Debye): 2.0772
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1142.9187
Zero-point vibrational energy (Hartree): 0.179883
Internal energy at 0 K (Hartree): -424.170367
Internal energy at 298.15 K (Hartree): -424.160637
Enthalpy at 298.15 K (Hartree): -424.159693
Free energy at 298.15 K (Hartree): -424.204431
Heat capacity at 298.15 K (cal/mol K): 36.222
Atomization energy at 0 K (kcal/mol): -1951.8849422611
Atomization energy at 298.15 K (kcal/mol): -1964.443279878
Atomization enthalpy at 298.15 K (kcal/mol): -1976.298179906
Atomization free energy at 298.15 K (kcal/mol): -1810.3785252161