Molecule SMILES: COC12CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.47909, 1.34933, 1.14864
Dipole moment mu (Debye): 3.1213
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1083.0401
Zero-point vibrational energy (Hartree): 0.133533
Internal energy at 0 K (Hartree): -458.847347
Internal energy at 298.15 K (Hartree): -458.839111
Enthalpy at 298.15 K (Hartree): -458.838167
Free energy at 298.15 K (Hartree): -458.880109
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1613.1963721461
Atomization energy at 298.15 K (kcal/mol): -1623.1373697241
Atomization enthalpy at 298.15 K (kcal/mol): -1632.6202857321
Atomization free energy at 298.15 K (kcal/mol): -1497.358838255