Molecule SMILES: CC1CCOCCOC1
Rotational constants A, B, C (GHz): 2.21331, 1.42856, 0.99502
Dipole moment mu (Debye): 0.9978
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1279.7292
Zero-point vibrational energy (Hartree): 0.207036
Internal energy at 0 K (Hartree): -425.410662
Internal energy at 298.15 K (Hartree): -425.401513
Enthalpy at 298.15 K (Hartree): -425.400569
Free energy at 298.15 K (Hartree): -425.444536
Heat capacity at 298.15 K (cal/mol K): 35.198
Atomization energy at 0 K (kcal/mol): -2102.3295975021
Atomization energy at 298.15 K (kcal/mol): -2117.0296233361
Atomization enthalpy at 298.15 K (kcal/mol): -2130.0705153741
Atomization free energy at 298.15 K (kcal/mol): -1947.3329919751