Molecule SMILES: COC1CC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.935, 1.28874, 1.01417
Dipole moment mu (Debye): 5.1346
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1155.3924
Zero-point vibrational energy (Hartree): 0.111252
Internal energy at 0 K (Hartree): -494.944182
Internal energy at 298.15 K (Hartree): -494.935831
Enthalpy at 298.15 K (Hartree): -494.934887
Free energy at 298.15 K (Hartree): -494.978174
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1537.6279733121
Atomization energy at 298.15 K (kcal/mol): -1545.7190743581
Atomization enthalpy at 298.15 K (kcal/mol): -1554.0159983561
Atomization free energy at 298.15 K (kcal/mol): -1435.677213591