Molecule SMILES: C1OC23CC(OCC2)C13
Rotational constants A, B, C (GHz): 2.93631, 1.70759, 1.54134
Dipole moment mu (Debye): 0.7111
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 940.3621
Zero-point vibrational energy (Hartree): 0.161291
Internal energy at 0 K (Hartree): -422.905699
Internal energy at 298.15 K (Hartree): -422.898892
Enthalpy at 298.15 K (Hartree): -422.897948
Free energy at 298.15 K (Hartree): -422.936436
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1786.1460101631
Atomization energy at 298.15 K (kcal/mol): -1798.761451099
Atomization enthalpy at 298.15 K (kcal/mol): -1809.430359117
Atomization free energy at 298.15 K (kcal/mol): -1655.922832447