Molecule SMILES: CC(C)(CO)C(O)CO
Rotational constants A, B, C (GHz): 2.8373, 0.94277, 0.86302
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1450.4218
Zero-point vibrational energy (Hartree): 0.202566
Internal energy at 0 K (Hartree): -462.552663
Internal energy at 298.15 K (Hartree): -462.5413
Enthalpy at 298.15 K (Hartree): -462.540356
Free energy at 298.15 K (Hartree): -462.58861
Heat capacity at 298.15 K (cal/mol K): 42.063
Atomization energy at 0 K (kcal/mol): -2054.7606502481
Atomization energy at 298.15 K (kcal/mol): -2068.070743647
Atomization enthalpy at 298.15 K (kcal/mol): -2081.111635685
Atomization free energy at 298.15 K (kcal/mol): -1900.808847206