Molecule SMILES: CC1OC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.51333, 1.31306, 1.19355
Dipole moment mu (Debye): 0.8882
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1084.9681
Zero-point vibrational energy (Hartree): 0.135263
Internal energy at 0 K (Hartree): -421.792392
Internal energy at 298.15 K (Hartree): -421.78476
Enthalpy at 298.15 K (Hartree): -421.783816
Free energy at 298.15 K (Hartree): -421.824413
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1715.3874678141
Atomization energy at 298.15 K (kcal/mol): -1725.708108337
Atomization enthalpy at 298.15 K (kcal/mol): -1735.191024345
Atomization free energy at 298.15 K (kcal/mol): -1599.340973426