Molecule SMILES: CC(O)C(C)(CO)C=O
Rotational constants A, B, C (GHz): 1.96957, 1.4177, 1.04211
Dipole moment mu (Debye): 3.7711
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1244.1579
Zero-point vibrational energy (Hartree): 0.178795
Internal energy at 0 K (Hartree): -461.368024
Internal energy at 298.15 K (Hartree): -461.357139
Enthalpy at 298.15 K (Hartree): -461.356195
Free energy at 298.15 K (Hartree): -461.403617
Heat capacity at 298.15 K (cal/mol K): 39.452
Atomization energy at 0 K (kcal/mol): -1939.2406359111
Atomization energy at 298.15 K (kcal/mol): -1951.0735731241
Atomization enthalpy at 298.15 K (kcal/mol): -1962.9284731521
Atomization free energy at 298.15 K (kcal/mol): -1798.437656455