Molecule SMILES: OC1C2(O)CC(O)C12O
Rotational constants A, B, C (GHz): 2.06412, 1.52678, 1.42076
Dipole moment mu (Debye): 1.561
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1032.0045
Zero-point vibrational energy (Hartree): 0.133685
Internal energy at 0 K (Hartree): -496.049966
Internal energy at 298.15 K (Hartree): -496.040914
Enthalpy at 298.15 K (Hartree): -496.03997
Free energy at 298.15 K (Hartree): -496.082941
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1603.6657654541
Atomization energy at 298.15 K (kcal/mol): -1613.094088179
Atomization enthalpy at 298.15 K (kcal/mol): -1622.577004187
Atomization free energy at 298.15 K (kcal/mol): -1487.7058673081