Molecule SMILES: CC(C)(O)CC(O)C=O
Rotational constants A, B, C (GHz): 3.21498, 0.89332, 0.85003
Dipole moment mu (Debye): 2.7828
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1455.4364
Zero-point vibrational energy (Hartree): 0.17886
Internal energy at 0 K (Hartree): -461.380895
Internal energy at 298.15 K (Hartree): -461.370541
Enthalpy at 298.15 K (Hartree): -461.369597
Free energy at 298.15 K (Hartree): -461.415987
Heat capacity at 298.15 K (cal/mol K): 38.822
Atomization energy at 0 K (kcal/mol): -1947.3173042501
Atomization energy at 298.15 K (kcal/mol): -1959.4834487421
Atomization enthalpy at 298.15 K (kcal/mol): -1971.3383487701
Atomization free energy at 298.15 K (kcal/mol): -1806.1999427851