Molecule SMILES: COC1C(CO)C1(C)O
Rotational constants A, B, C (GHz): 1.98501, 1.2876, 0.9922
Dipole moment mu (Debye): 0.9614
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1309.8792
Zero-point vibrational energy (Hartree): 0.179201
Internal energy at 0 K (Hartree): -461.325426
Internal energy at 298.15 K (Hartree): -461.314728
Enthalpy at 298.15 K (Hartree): -461.313784
Free energy at 298.15 K (Hartree): -461.36061
Heat capacity at 298.15 K (cal/mol K): 38.999
Atomization energy at 0 K (kcal/mol): -1912.5100075291
Atomization energy at 298.15 K (kcal/mol): -1924.460288925
Atomization enthalpy at 298.15 K (kcal/mol): -1936.315188953
Atomization free energy at 298.15 K (kcal/mol): -1771.450376892