Molecule SMILES: CC(=O)C(C)(CO)C=O
Rotational constants A, B, C (GHz): 1.99094, 1.43626, 1.10538
Dipole moment mu (Debye): 1.7686
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1190.8095
Zero-point vibrational energy (Hartree): 0.154496
Internal energy at 0 K (Hartree): -460.186842
Internal energy at 298.15 K (Hartree): -460.176105
Enthalpy at 298.15 K (Hartree): -460.17516
Free energy at 298.15 K (Hartree): -460.222763
Heat capacity at 298.15 K (cal/mol K): 37.693
Atomization energy at 0 K (kcal/mol): -1825.8899201871
Atomization energy at 298.15 K (kcal/mol): -1836.038623244
Atomization enthalpy at 298.15 K (kcal/mol): -1846.706903753
Atomization free energy at 298.15 K (kcal/mol): -1698.6637254551