Molecule SMILES: O=C1C=CC2OC1C=C2
Rotational constants A, B, C (GHz): 2.94898, 1.89708, 1.52042
Dipole moment mu (Debye): 3.4022
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 875.5111
Zero-point vibrational energy (Hartree): 0.114655
Internal energy at 0 K (Hartree): -420.639598
Internal energy at 298.15 K (Hartree): -420.633202
Enthalpy at 298.15 K (Hartree): -420.632258
Free energy at 298.15 K (Hartree): -420.67023
Heat capacity at 298.15 K (cal/mol K): 25.959
Atomization energy at 0 K (kcal/mol): -1619.850477582
Atomization energy at 298.15 K (kcal/mol): -1629.169613741
Atomization enthalpy at 298.15 K (kcal/mol): -1637.466537739
Atomization free energy at 298.15 K (kcal/mol): -1516.303334965