Molecule SMILES: CC1CC2OCC2C=C1
Rotational constants A, B, C (GHz): 3.24398, 1.29447, 1.02779
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1216.9411
Zero-point vibrational energy (Hartree): 0.184572
Internal energy at 0 K (Hartree): -387.089911
Internal energy at 298.15 K (Hartree): -387.081845
Enthalpy at 298.15 K (Hartree): -387.080901
Free energy at 298.15 K (Hartree): -387.122524
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -2038.07393092
Atomization energy at 298.15 K (kcal/mol): -2051.677071022
Atomization enthalpy at 298.15 K (kcal/mol): -2063.53197105
Atomization free energy at 298.15 K (kcal/mol): -1895.913021988