Molecule SMILES: CC(CO)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.71629, 0.93632, 0.85098
Dipole moment mu (Debye): 0.7021
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1502.2972
Zero-point vibrational energy (Hartree): 0.225737
Internal energy at 0 K (Hartree): -426.619388
Internal energy at 298.15 K (Hartree): -426.607544
Enthalpy at 298.15 K (Hartree): -426.6066
Free energy at 298.15 K (Hartree): -426.655636
Heat capacity at 298.15 K (cal/mol K): 43.838
Atomization energy at 0 K (kcal/mol): -2232.9644211221
Atomization energy at 298.15 K (kcal/mol): -2247.7504156891
Atomization enthalpy at 298.15 K (kcal/mol): -2261.977299737
Atomization free energy at 298.15 K (kcal/mol): -2066.086560189