Molecule SMILES: COC12CC(O)(C1)C2O
Rotational constants A, B, C (GHz): 2.80025, 1.30823, 1.06638
Dipole moment mu (Debye): 3.7039
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1176.9503
Zero-point vibrational energy (Hartree): 0.15688
Internal energy at 0 K (Hartree): -460.095166
Internal energy at 298.15 K (Hartree): -460.085816
Enthalpy at 298.15 K (Hartree): -460.084871
Free energy at 298.15 K (Hartree): -460.129094
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1768.3624051031
Atomization energy at 298.15 K (kcal/mol): -1779.3814631431
Atomization enthalpy at 298.15 K (kcal/mol): -1790.0497436521
Atomization free energy at 298.15 K (kcal/mol): -1639.8855849341