Molecule SMILES: CC(CO)OC(C)CO
Rotational constants A, B, C (GHz): 2.3518, 0.92997, 0.8384
Dipole moment mu (Debye): 2.2616
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1534.418
Zero-point vibrational energy (Hartree): 0.202933
Internal energy at 0 K (Hartree): -462.553455
Internal energy at 298.15 K (Hartree): -462.542206
Enthalpy at 298.15 K (Hartree): -462.541262
Free energy at 298.15 K (Hartree): -462.59076
Heat capacity at 298.15 K (cal/mol K): 40.57
Atomization energy at 0 K (kcal/mol): -2055.2576373761
Atomization energy at 298.15 K (kcal/mol): -2068.639266801
Atomization enthalpy at 298.15 K (kcal/mol): -2081.680158839
Atomization free energy at 298.15 K (kcal/mol): -1902.157991556