Molecule SMILES: CC(O)(CO)C=O
Rotational constants A, B, C (GHz): 3.92303, 1.94016, 1.81986
Dipole moment mu (Debye): 3.0185
Isotropic polarizability alpha (Bohr^3): 53.44
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 761.0814
Zero-point vibrational energy (Hartree): 0.121563
Internal energy at 0 K (Hartree): -382.793238
Internal energy at 298.15 K (Hartree): -382.78478
Enthalpy at 298.15 K (Hartree): -382.783836
Free energy at 298.15 K (Hartree): -382.82601
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1386.938589561
Atomization energy at 298.15 K (kcal/mol): -1394.961919635
Atomization enthalpy at 298.15 K (kcal/mol): -1403.260098651
Atomization free energy at 298.15 K (kcal/mol): -1289.36156757