Molecule SMILES: OC1C=CC2OC1C=C2
Rotational constants A, B, C (GHz): 2.75162, 1.86112, 1.53956
Dipole moment mu (Debye): 2.2459
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 907.7282
Zero-point vibrational energy (Hartree): 0.138097
Internal energy at 0 K (Hartree): -421.817388
Internal energy at 298.15 K (Hartree): -421.810496
Enthalpy at 298.15 K (Hartree): -421.809551
Free energy at 298.15 K (Hartree): -421.848332
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1731.0726827781
Atomization energy at 298.15 K (kcal/mol): -1741.8576799611
Atomization enthalpy at 298.15 K (kcal/mol): -1751.33996846
Atomization free energy at 298.15 K (kcal/mol): -1614.3503611971