Molecule SMILES: CC(CC=O)C=O
Rotational constants A, B, C (GHz): 5.84332, 1.34764, 1.17766
Dipole moment mu (Debye): 0.5858
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 963.3698
Zero-point vibrational energy (Hartree): 0.121569
Internal energy at 0 K (Hartree): -345.674176
Internal energy at 298.15 K (Hartree): -345.665811
Enthalpy at 298.15 K (Hartree): -345.664867
Free energy at 298.15 K (Hartree): -345.70828
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1448.901965766
Atomization energy at 298.15 K (kcal/mol): -1456.9842816861
Atomization enthalpy at 298.15 K (kcal/mol): -1465.282460702
Atomization free energy at 298.15 K (kcal/mol): -1352.416809435