Molecule SMILES: CC(O)CC(O)C=O
Rotational constants A, B, C (GHz): 3.50975, 1.19416, 0.93057
Dipole moment mu (Debye): 4.0649
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1222.9751
Zero-point vibrational energy (Hartree): 0.15051
Internal energy at 0 K (Hartree): -422.086193
Internal energy at 298.15 K (Hartree): -422.076784
Enthalpy at 298.15 K (Hartree): -422.07584
Free energy at 298.15 K (Hartree): -422.120632
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1666.579817794
Atomization energy at 298.15 K (kcal/mol): -1676.67267255
Atomization enthalpy at 298.15 K (kcal/mol): -1686.7492120721
Atomization free energy at 298.15 K (kcal/mol): -1547.5507731291