Molecule SMILES: OC1CC=CC2COC12
Rotational constants A, B, C (GHz): 2.3263, 1.89003, 1.24159
Dipole moment mu (Debye): 2.3398
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1033.9448
Zero-point vibrational energy (Hartree): 0.161639
Internal energy at 0 K (Hartree): -423.01942
Internal energy at 298.15 K (Hartree): -423.011765
Enthalpy at 298.15 K (Hartree): -423.010821
Free energy at 298.15 K (Hartree): -423.051658
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1857.5069611521
Atomization energy at 298.15 K (kcal/mol): -1869.5902744561
Atomization enthalpy at 298.15 K (kcal/mol): -1880.259182474
Atomization free energy at 298.15 K (kcal/mol): -1728.2256744451