Molecule SMILES: CC(CO)(CO)COC
Rotational constants A, B, C (GHz): 2.49405, 0.98427, 0.87038
Dipole moment mu (Debye): 3.0761
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1470.2699
Zero-point vibrational energy (Hartree): 0.202941
Internal energy at 0 K (Hartree): -462.542164
Internal energy at 298.15 K (Hartree): -462.530819
Enthalpy at 298.15 K (Hartree): -462.529875
Free energy at 298.15 K (Hartree): -462.578609
Heat capacity at 298.15 K (cal/mol K): 40.756
Atomization energy at 0 K (kcal/mol): -2048.1724332571
Atomization energy at 298.15 K (kcal/mol): -2061.493821818
Atomization enthalpy at 298.15 K (kcal/mol): -2074.534713856
Atomization free energy at 298.15 K (kcal/mol): -1894.533129697