Molecule SMILES: OCC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 3.79292, 1.07009, 0.93778
Dipole moment mu (Debye): 3.3434
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1277.9153
Zero-point vibrational energy (Hartree): 0.160062
Internal energy at 0 K (Hartree): -423.010799
Internal energy at 298.15 K (Hartree): -423.00251
Enthalpy at 298.15 K (Hartree): -423.001566
Free energy at 298.15 K (Hartree): -423.04415
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1852.0972060631
Atomization energy at 298.15 K (kcal/mol): -1863.7826786611
Atomization enthalpy at 298.15 K (kcal/mol): -1874.451586679
Atomization free energy at 298.15 K (kcal/mol): -1723.514336873