Molecule SMILES: CC(C=O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.19289, 1.22443, 1.09146
Dipole moment mu (Debye): 2.6949
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1220.3112
Zero-point vibrational energy (Hartree): 0.153704
Internal energy at 0 K (Hartree): -460.179178
Internal energy at 298.15 K (Hartree): -460.168428
Enthalpy at 298.15 K (Hartree): -460.167484
Free energy at 298.15 K (Hartree): -460.215439
Heat capacity at 298.15 K (cal/mol K): 37.781
Atomization energy at 0 K (kcal/mol): -1821.0806912111
Atomization energy at 298.15 K (kcal/mol): -1831.221236651
Atomization enthalpy at 298.15 K (kcal/mol): -1841.890144669
Atomization free energy at 298.15 K (kcal/mol): -1694.067849539