Molecule SMILES: CC1OC11CCC2OC12
Rotational constants A, B, C (GHz): 3.43394, 1.25272, 1.14772
Dipole moment mu (Debye): 0.7261
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1144.9387
Zero-point vibrational energy (Hartree): 0.15913
Internal energy at 0 K (Hartree): -423.00747
Internal energy at 298.15 K (Hartree): -422.999408
Enthalpy at 298.15 K (Hartree): -422.998464
Free energy at 298.15 K (Hartree): -423.040017
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1850.0082286021
Atomization energy at 298.15 K (kcal/mol): -1861.8361457431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.505053761
Atomization free energy at 298.15 K (kcal/mol): -1720.920842176