Molecule SMILES: C1C2OC3C=CCOC123
Rotational constants A, B, C (GHz): 2.98503, 1.89628, 1.34697
Dipole moment mu (Debye): 1.5528
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 944.022
Zero-point vibrational energy (Hartree): 0.137135
Internal energy at 0 K (Hartree): -421.777117
Internal energy at 298.15 K (Hartree): -421.770276
Enthalpy at 298.15 K (Hartree): -421.769332
Free energy at 298.15 K (Hartree): -421.808177
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1705.802267839
Atomization energy at 298.15 K (kcal/mol): -1716.6192679811
Atomization enthalpy at 298.15 K (kcal/mol): -1726.102183989
Atomization free energy at 298.15 K (kcal/mol): -1589.1527373021