Molecule SMILES: CC(C)(C)C(CO)CO
Rotational constants A, B, C (GHz): 1.75533, 1.37015, 0.97507
Dipole moment mu (Debye): 2.7029
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1373.5629
Zero-point vibrational energy (Hartree): 0.225995
Internal energy at 0 K (Hartree): -426.61576
Internal energy at 298.15 K (Hartree): -426.604192
Enthalpy at 298.15 K (Hartree): -426.603248
Free energy at 298.15 K (Hartree): -426.651623
Heat capacity at 298.15 K (cal/mol K): 43.477
Atomization energy at 0 K (kcal/mol): -2230.6878184701
Atomization energy at 298.15 K (kcal/mol): -2245.6470055211
Atomization enthalpy at 298.15 K (kcal/mol): -2259.8738895691
Atomization free energy at 298.15 K (kcal/mol): -2063.568366572