Molecule SMILES: CC(O)C(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.40184, 1.21828, 1.05155
Dipole moment mu (Debye): 3.7938
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1272.3222
Zero-point vibrational energy (Hartree): 0.177874
Internal energy at 0 K (Hartree): -461.387758
Internal energy at 298.15 K (Hartree): -461.376754
Enthalpy at 298.15 K (Hartree): -461.37581
Free energy at 298.15 K (Hartree): -461.423481
Heat capacity at 298.15 K (cal/mol K): 40.531
Atomization energy at 0 K (kcal/mol): -1951.6238985171
Atomization energy at 298.15 K (kcal/mol): -1963.382162159
Atomization enthalpy at 298.15 K (kcal/mol): -1975.237062187
Atomization free energy at 298.15 K (kcal/mol): -1810.902495231