Molecule SMILES: CC(C)(O)C(O)CO
Rotational constants A, B, C (GHz): 3.15646, 1.41722, 1.23503
Dipole moment mu (Debye): 2.1438
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1073.4849
Zero-point vibrational energy (Hartree): 0.174481
Internal energy at 0 K (Hartree): -423.277912
Internal energy at 298.15 K (Hartree): -423.26819
Enthalpy at 298.15 K (Hartree): -423.267246
Free energy at 298.15 K (Hartree): -423.311462
Heat capacity at 298.15 K (cal/mol K): 36.715
Atomization energy at 0 K (kcal/mol): -1786.5425958511
Atomization energy at 298.15 K (kcal/mol): -1798.216145778
Atomization enthalpy at 298.15 K (kcal/mol): -1809.47867731
Atomization free energy at 298.15 K (kcal/mol): -1653.584733913