Molecule SMILES: C1C2OC3CC2C1OC3
Rotational constants A, B, C (GHz): 2.3587, 2.31735, 1.84942
Dipole moment mu (Debye): 1.0765
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 858.3701
Zero-point vibrational energy (Hartree): 0.163382
Internal energy at 0 K (Hartree): -423.025979
Internal energy at 298.15 K (Hartree): -423.019737
Enthalpy at 298.15 K (Hartree): -423.018793
Free energy at 298.15 K (Hartree): -423.056173
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1861.6227926831
Atomization energy at 298.15 K (kcal/mol): -1874.5927762041
Atomization enthalpy at 298.15 K (kcal/mol): -1885.261684222
Atomization free energy at 298.15 K (kcal/mol): -1731.05887758