Molecule SMILES: CC1=CC2OCC2CC1
Rotational constants A, B, C (GHz): 3.31946, 1.27847, 1.01373
Dipole moment mu (Debye): 2.1685
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1231.3721
Zero-point vibrational energy (Hartree): 0.184401
Internal energy at 0 K (Hartree): -387.09479
Internal energy at 298.15 K (Hartree): -387.086619
Enthalpy at 298.15 K (Hartree): -387.085674
Free energy at 298.15 K (Hartree): -387.127528
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -2041.135547331
Atomization energy at 298.15 K (kcal/mol): -2054.672798988
Atomization enthalpy at 298.15 K (kcal/mol): -2066.527071507
Atomization free energy at 298.15 K (kcal/mol): -1899.053077024