Molecule SMILES: CC(=O)C1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.60165, 1.36139, 1.18562
Dipole moment mu (Debye): 4.3924
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1112.2922
Zero-point vibrational energy (Hartree): 0.132604
Internal energy at 0 K (Hartree): -458.972996
Internal energy at 298.15 K (Hartree): -458.963631
Enthalpy at 298.15 K (Hartree): -458.962687
Free energy at 298.15 K (Hartree): -459.007915
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1692.0422504871
Atomization energy at 298.15 K (kcal/mol): -1701.2747904041
Atomization enthalpy at 298.15 K (kcal/mol): -1710.7577064121
Atomization free energy at 298.15 K (kcal/mol): -1577.5582535091