Molecule SMILES: OC1C=CC2COC1C2
Rotational constants A, B, C (GHz): 2.81447, 1.66732, 1.41283
Dipole moment mu (Debye): 2.7019
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 983.1758
Zero-point vibrational energy (Hartree): 0.162362
Internal energy at 0 K (Hartree): -423.038606
Internal energy at 298.15 K (Hartree): -423.03131
Enthalpy at 298.15 K (Hartree): -423.030366
Free energy at 298.15 K (Hartree): -423.069983
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1869.5463488261
Atomization energy at 298.15 K (kcal/mol): -1881.8549378611
Atomization enthalpy at 298.15 K (kcal/mol): -1892.523845879
Atomization free energy at 298.15 K (kcal/mol): -1739.7247768701