Molecule SMILES: COC(=O)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.34043, 1.00094, 0.83945
Dipole moment mu (Debye): 2.7788
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1379.7165
Zero-point vibrational energy (Hartree): 0.132266
Internal energy at 0 K (Hartree): -496.137917
Internal energy at 298.15 K (Hartree): -496.127665
Enthalpy at 298.15 K (Hartree): -496.12672
Free energy at 298.15 K (Hartree): -496.174268
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1658.8558095131
Atomization energy at 298.15 K (kcal/mol): -1667.5311214381
Atomization enthalpy at 298.15 K (kcal/mol): -1677.013409937
Atomization free energy at 298.15 K (kcal/mol): -1545.0143817511