Molecule SMILES: CC(C)(CO)C(O)C=O
Rotational constants A, B, C (GHz): 2.88709, 1.03261, 0.9354
Dipole moment mu (Debye): 1.0852
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1331.4719
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -461.368832
Internal energy at 298.15 K (Hartree): -461.358182
Enthalpy at 298.15 K (Hartree): -461.357238
Free energy at 298.15 K (Hartree): -461.404042
Heat capacity at 298.15 K (cal/mol K): 39.271
Atomization energy at 0 K (kcal/mol): -1939.7476631831
Atomization energy at 298.15 K (kcal/mol): -1951.728065011
Atomization enthalpy at 298.15 K (kcal/mol): -1963.582965039
Atomization free energy at 298.15 K (kcal/mol): -1798.70434778