Molecule SMILES: CC1(O)C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 1.87357, 1.83687, 1.2043
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1062.4013
Zero-point vibrational energy (Hartree): 0.1319
Internal energy at 0 K (Hartree): -496.091862
Internal energy at 298.15 K (Hartree): -496.082046
Enthalpy at 298.15 K (Hartree): -496.081102
Free energy at 298.15 K (Hartree): -496.125955
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -1629.9558825181
Atomization energy at 298.15 K (kcal/mol): -1638.904788367
Atomization enthalpy at 298.15 K (kcal/mol): -1648.387704375
Atomization free energy at 298.15 K (kcal/mol): -1514.697539434