Molecule SMILES: OC1C2C3OC3C(O)C12
Rotational constants A, B, C (GHz): 2.2185, 1.98679, 1.6275
Dipole moment mu (Debye): 4.0397
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 910.0338
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -458.915487
Internal energy at 298.15 K (Hartree): -458.908127
Enthalpy at 298.15 K (Hartree): -458.907183
Free energy at 298.15 K (Hartree): -458.946994
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1655.9548354061
Atomization energy at 298.15 K (kcal/mol): -1666.445530868
Atomization enthalpy at 298.15 K (kcal/mol): -1675.928446876
Atomization free energy at 298.15 K (kcal/mol): -1539.3297777201