Molecule SMILES: CC1OC2CC1COC2
Rotational constants A, B, C (GHz): 2.30676, 1.84055, 1.63478
Dipole moment mu (Debye): 1.9922
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 980.402
Zero-point vibrational energy (Hartree): 0.185697
Internal energy at 0 K (Hartree): -424.241137
Internal energy at 298.15 K (Hartree): -424.233641
Enthalpy at 298.15 K (Hartree): -424.232697
Free energy at 298.15 K (Hartree): -424.272597
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1996.2937541911
Atomization energy at 298.15 K (kcal/mol): -2010.2539469141
Atomization enthalpy at 298.15 K (kcal/mol): -2022.108846942
Atomization free energy at 298.15 K (kcal/mol): -1853.1533037101