Molecule SMILES: CC(C)(C=O)C(O)CO
Rotational constants A, B, C (GHz): 2.62705, 1.05229, 0.92401
Dipole moment mu (Debye): 1.7075
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1350.4555
Zero-point vibrational energy (Hartree): 0.178602
Internal energy at 0 K (Hartree): -461.367565
Internal energy at 298.15 K (Hartree): -461.356643
Enthalpy at 298.15 K (Hartree): -461.355699
Free energy at 298.15 K (Hartree): -461.403465
Heat capacity at 298.15 K (cal/mol K): 39.58
Atomization energy at 0 K (kcal/mol): -1938.9526092801
Atomization energy at 298.15 K (kcal/mol): -1950.7623286601
Atomization enthalpy at 298.15 K (kcal/mol): -1962.6172286881
Atomization free energy at 298.15 K (kcal/mol): -1798.342275087