Molecule SMILES: C(C(CO)O)O
Rotational constants A, B, C (GHz): 8.07928, 1.9819, 1.70664
Dipole moment mu (Debye): 1.7715
Isotropic polarizability alpha (Bohr^3): 45.75
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 694.4975
Zero-point vibrational energy (Hartree): 0.118969
Internal energy at 0 K (Hartree): -344.689237
Internal energy at 298.15 K (Hartree): -344.682195
Enthalpy at 298.15 K (Hartree): -344.681251
Free energy at 298.15 K (Hartree): -344.719856
Heat capacity at 298.15 K (cal/mol K): 25.116
Atomization energy at 0 K (kcal/mol): -1225.525077
Atomization energy at 298.15 K (kcal/mol): -1233.547779565
Atomization enthalpy at 298.15 K (kcal/mol): -1241.253590085
Atomization free energy at 298.15 K (kcal/mol): -1135.724146537