Molecule SMILES: C1OC11C=CC2OC12
Rotational constants A, B, C (GHz): 4.32658, 2.04669, 1.65463
Dipole moment mu (Debye): 0.818
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 769.6951
Zero-point vibrational energy (Hartree): 0.107514
Internal energy at 0 K (Hartree): -382.496151
Internal energy at 298.15 K (Hartree): -382.490079
Enthalpy at 298.15 K (Hartree): -382.489135
Free energy at 298.15 K (Hartree): -382.526188
Heat capacity at 298.15 K (cal/mol K): 23.957
Atomization energy at 0 K (kcal/mol): -1433.6842450071
Atomization energy at 298.15 K (kcal/mol): -1442.317513829
Atomization enthalpy at 298.15 K (kcal/mol): -1450.022069331
Atomization free energy at 298.15 K (kcal/mol): -1338.89085294