Molecule SMILES: CC(O)CC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.16776, 0.80658, 0.72034
Dipole moment mu (Debye): 2.758
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1632.8311
Zero-point vibrational energy (Hartree): 0.178592
Internal energy at 0 K (Hartree): -461.385177
Internal energy at 298.15 K (Hartree): -461.374269
Enthalpy at 298.15 K (Hartree): -461.373324
Free energy at 298.15 K (Hartree): -461.422054
Heat capacity at 298.15 K (cal/mol K): 39.263
Atomization energy at 0 K (kcal/mol): -1950.0042977881
Atomization energy at 298.15 K (kcal/mol): -1961.822802294
Atomization enthalpy at 298.15 K (kcal/mol): -1973.677074813
Atomization free energy at 298.15 K (kcal/mol): -1810.0070398881