Molecule SMILES: OCC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.05042, 1.35553, 1.30434
Dipole moment mu (Debye): 1.3895
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1061.6606
Zero-point vibrational energy (Hartree): 0.161374
Internal energy at 0 K (Hartree): -423.011344
Internal energy at 298.15 K (Hartree): -423.00372
Enthalpy at 298.15 K (Hartree): -423.002776
Free energy at 298.15 K (Hartree): -423.043495
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1852.4391984681
Atomization energy at 298.15 K (kcal/mol): -1864.5419645511
Atomization enthalpy at 298.15 K (kcal/mol): -1875.210872569
Atomization free energy at 298.15 K (kcal/mol): -1723.1033184781