Molecule SMILES: COC12C(O)C3C1OC23
Rotational constants A, B, C (GHz): 2.18425, 1.88128, 1.23163
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1031.6342
Zero-point vibrational energy (Hartree): 0.133871
Internal energy at 0 K (Hartree): -458.844104
Internal energy at 298.15 K (Hartree): -458.835822
Enthalpy at 298.15 K (Hartree): -458.834877
Free energy at 298.15 K (Hartree): -458.877258
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1611.1613604591
Atomization energy at 298.15 K (kcal/mol): -1621.0734926231
Atomization enthalpy at 298.15 K (kcal/mol): -1630.5557811221
Atomization free energy at 298.15 K (kcal/mol): -1495.569810096