Molecule SMILES: O=CC1CC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.02851, 1.26174, 0.98726
Dipole moment mu (Debye): 3.9103
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1122.8932
Zero-point vibrational energy (Hartree): 0.087332
Internal energy at 0 K (Hartree): -493.749941
Internal energy at 298.15 K (Hartree): -493.742059
Enthalpy at 298.15 K (Hartree): -493.741115
Free energy at 298.15 K (Hartree): -493.783901
Heat capacity at 298.15 K (cal/mol K): 27.398
Atomization energy at 0 K (kcal/mol): -1416.0826175571
Atomization energy at 298.15 K (kcal/mol): -1422.690914836
Atomization enthalpy at 298.15 K (kcal/mol): -1429.8018468241
Atomization free energy at 298.15 K (kcal/mol): -1327.4827393201