Molecule SMILES: CC12CC3OC1OCC23
Rotational constants A, B, C (GHz): 2.38203, 2.2054, 1.69111
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 899.3988
Zero-point vibrational energy (Hartree): 0.161704
Internal energy at 0 K (Hartree): -423.018843
Internal energy at 298.15 K (Hartree): -423.01196
Enthalpy at 298.15 K (Hartree): -423.011016
Free energy at 298.15 K (Hartree): -423.049661
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1857.1448884591
Atomization energy at 298.15 K (kcal/mol): -1869.712638711
Atomization enthalpy at 298.15 K (kcal/mol): -1880.381546729
Atomization free energy at 298.15 K (kcal/mol): -1726.972538972