Molecule SMILES: C1OC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.98133, 2.07709, 1.90413
Dipole moment mu (Debye): 2.7857
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 760.1324
Zero-point vibrational energy (Hartree): 0.131957
Internal energy at 0 K (Hartree): -383.68517
Internal energy at 298.15 K (Hartree): -383.679055
Enthalpy at 298.15 K (Hartree): -383.678111
Free energy at 298.15 K (Hartree): -383.715152
Heat capacity at 298.15 K (cal/mol K): 24.664
Atomization energy at 0 K (kcal/mol): -1551.9527487641
Atomization energy at 298.15 K (kcal/mol): -1562.336140187
Atomization enthalpy at 298.15 K (kcal/mol): -1571.226687699
Atomization free energy at 298.15 K (kcal/mol): -1443.7538819301