Molecule SMILES: COC1CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.36686, 1.11975, 0.89757
Dipole moment mu (Debye): 3.374
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1276.2928
Zero-point vibrational energy (Hartree): 0.135177
Internal energy at 0 K (Hartree): -496.13677
Internal energy at 298.15 K (Hartree): -496.127997
Enthalpy at 298.15 K (Hartree): -496.127053
Free energy at 298.15 K (Hartree): -496.170793
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1658.1360566901
Atomization energy at 298.15 K (kcal/mol): -1667.739454426
Atomization enthalpy at 298.15 K (kcal/mol): -1677.222370434
Atomization free energy at 298.15 K (kcal/mol): -1542.8337879761