Molecule SMILES: O=COC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.89903, 0.94007, 0.90121
Dipole moment mu (Debye): 3.4634
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1281.1701
Zero-point vibrational energy (Hartree): 0.111151
Internal energy at 0 K (Hartree): -494.944378
Internal energy at 298.15 K (Hartree): -494.936179
Enthalpy at 298.15 K (Hartree): -494.935234
Free energy at 298.15 K (Hartree): -494.978509
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1537.7509650761
Atomization energy at 298.15 K (kcal/mol): -1545.9374474901
Atomization enthalpy at 298.15 K (kcal/mol): -1554.233743979
Atomization free energy at 298.15 K (kcal/mol): -1435.887429106