Molecule SMILES: CC12OCC3OC1CC23
Rotational constants A, B, C (GHz): 2.49842, 2.26862, 1.59606
Dipole moment mu (Debye): 1.8435
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 903.2783
Zero-point vibrational energy (Hartree): 0.161409
Internal energy at 0 K (Hartree): -423.011781
Internal energy at 298.15 K (Hartree): -423.004945
Enthalpy at 298.15 K (Hartree): -423.004001
Free energy at 298.15 K (Hartree): -423.042498
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1852.713419901
Atomization energy at 298.15 K (kcal/mol): -1865.310663076
Atomization enthalpy at 298.15 K (kcal/mol): -1875.979571094
Atomization free energy at 298.15 K (kcal/mol): -1722.4776920051