Molecule SMILES: CC(=O)C(O)C(O)C=O
Rotational constants A, B, C (GHz): 2.8813, 1.10188, 0.85526
Dipole moment mu (Debye): 0.971
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1306.6905
Zero-point vibrational energy (Hartree): 0.131967
Internal energy at 0 K (Hartree): -496.125208
Internal energy at 298.15 K (Hartree): -496.115435
Enthalpy at 298.15 K (Hartree): -496.114491
Free energy at 298.15 K (Hartree): -496.160612
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1650.8807976321
Atomization energy at 298.15 K (kcal/mol): -1659.856686368
Atomization enthalpy at 298.15 K (kcal/mol): -1669.339602376
Atomization free energy at 298.15 K (kcal/mol): -1536.4451188471