Molecule SMILES: CC(O)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.35767, 1.51288, 1.16369
Dipole moment mu (Debye): 1.9257
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1036.6815
Zero-point vibrational energy (Hartree): 0.12644
Internal energy at 0 K (Hartree): -420.910014
Internal energy at 298.15 K (Hartree): -420.900654
Enthalpy at 298.15 K (Hartree): -420.89971
Free energy at 298.15 K (Hartree): -420.944734
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1556.3685295971
Atomization energy at 298.15 K (kcal/mol): -1564.715026806
Atomization enthalpy at 298.15 K (kcal/mol): -1573.605574318
Atomization free energy at 298.15 K (kcal/mol): -1450.886776733