Molecule SMILES: CC(O)COC(C)CO
Rotational constants A, B, C (GHz): 2.53872, 0.8665, 0.79332
Dipole moment mu (Debye): 2.3503
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1596.9252
Zero-point vibrational energy (Hartree): 0.202874
Internal energy at 0 K (Hartree): -462.555112
Internal energy at 298.15 K (Hartree): -462.543845
Enthalpy at 298.15 K (Hartree): -462.5429
Free energy at 298.15 K (Hartree): -462.59243
Heat capacity at 298.15 K (cal/mol K): 40.538
Atomization energy at 0 K (kcal/mol): -2056.2974197891
Atomization energy at 298.15 K (kcal/mol): -2069.667754052
Atomization enthalpy at 298.15 K (kcal/mol): -2082.708018581
Atomization free energy at 298.15 K (kcal/mol): -1903.205931586