Molecule SMILES: OC1C2OC3C(O)C3C12
Rotational constants A, B, C (GHz): 2.48589, 1.93619, 1.51938
Dipole moment mu (Debye): 2.8951
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 914.2337
Zero-point vibrational energy (Hartree): 0.137159
Internal energy at 0 K (Hartree): -458.900855
Internal energy at 298.15 K (Hartree): -458.893721
Enthalpy at 298.15 K (Hartree): -458.892777
Free energy at 298.15 K (Hartree): -458.932219
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1646.7731237181
Atomization energy at 298.15 K (kcal/mol): -1657.405636214
Atomization enthalpy at 298.15 K (kcal/mol): -1666.888552222
Atomization free energy at 298.15 K (kcal/mol): -1530.058332245