Molecule SMILES: CC(C)(CO)CO
Rotational constants A, B, C (GHz): 4.34167, 1.6366, 1.63065
Dipole moment mu (Debye): 2.6199
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 871.3942
Zero-point vibrational energy (Hartree): 0.168887
Internal energy at 0 K (Hartree): -348.048844
Internal energy at 298.15 K (Hartree): -348.039503
Enthalpy at 298.15 K (Hartree): -348.038559
Free energy at 298.15 K (Hartree): -348.08189
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1683.32426795
Atomization energy at 298.15 K (kcal/mol): -1694.3483460621
Atomization enthalpy at 298.15 K (kcal/mol): -1705.018509098
Atomization free energy at 298.15 K (kcal/mol): -1559.433283553