Molecule SMILES: OCC12CC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.42793, 1.38543, 1.04724
Dipole moment mu (Debye): 2.7807
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1154.499
Zero-point vibrational energy (Hartree): 0.133974
Internal energy at 0 K (Hartree): -458.922721
Internal energy at 298.15 K (Hartree): -458.913918
Enthalpy at 298.15 K (Hartree): -458.912973
Free energy at 298.15 K (Hartree): -458.956967
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1660.4942355121
Atomization energy at 298.15 K (kcal/mol): -1670.0794354871
Atomization enthalpy at 298.15 K (kcal/mol): -1679.5617239861
Atomization free energy at 298.15 K (kcal/mol): -1545.587924977