Molecule SMILES: OCC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.45764, 1.13399, 0.93818
Dipole moment mu (Debye): 1.0818
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1260.7262
Zero-point vibrational energy (Hartree): 0.160314
Internal energy at 0 K (Hartree): -423.019336
Internal energy at 298.15 K (Hartree): -423.011183
Enthalpy at 298.15 K (Hartree): -423.010238
Free energy at 298.15 K (Hartree): -423.052082
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1857.4542503961
Atomization energy at 298.15 K (kcal/mol): -1869.2250642181
Atomization enthalpy at 298.15 K (kcal/mol): -1879.893344727
Atomization free energy at 298.15 K (kcal/mol): -1728.491738261