Molecule SMILES: OC1(CC1(O)C=O)C=O
Rotational constants A, B, C (GHz): 2.23473, 1.55385, 1.11857
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1073.6871
Zero-point vibrational energy (Hartree): 0.10869
Internal energy at 0 K (Hartree): -494.899627
Internal energy at 298.15 K (Hartree): -494.890862
Enthalpy at 298.15 K (Hartree): -494.889918
Free energy at 298.15 K (Hartree): -494.932886
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1509.6693098171
Atomization energy at 298.15 K (kcal/mol): -1517.5006221371
Atomization enthalpy at 298.15 K (kcal/mol): -1525.7975461351
Atomization free energy at 298.15 K (kcal/mol): -1407.258585999