Molecule SMILES: CC(O)(CO)C1(C)CO1
Rotational constants A, B, C (GHz): 2.50861, 1.24278, 1.16276
Dipole moment mu (Debye): 2.5455
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1196.1128
Zero-point vibrational energy (Hartree): 0.179843
Internal energy at 0 K (Hartree): -461.346185
Internal energy at 298.15 K (Hartree): -461.336214
Enthalpy at 298.15 K (Hartree): -461.33527
Free energy at 298.15 K (Hartree): -461.380341
Heat capacity at 298.15 K (cal/mol K): 38.189
Atomization energy at 0 K (kcal/mol): -1925.5364668601
Atomization energy at 298.15 K (kcal/mol): -1937.942947299
Atomization enthalpy at 298.15 K (kcal/mol): -1949.797847327
Atomization free energy at 298.15 K (kcal/mol): -1783.831756971