Molecule SMILES: CC1C2OC1C(C)=C2C
Rotational constants A, B, C (GHz): 2.66567, 1.36751, 1.11993
Dipole moment mu (Debye): 1.904
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1217.5289
Zero-point vibrational energy (Hartree): 0.181286
Internal energy at 0 K (Hartree): -387.062293
Internal energy at 298.15 K (Hartree): -387.053162
Enthalpy at 298.15 K (Hartree): -387.052218
Free energy at 298.15 K (Hartree): -387.095623
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -2020.7433873581
Atomization energy at 298.15 K (kcal/mol): -2033.678230375
Atomization enthalpy at 298.15 K (kcal/mol): -2045.533130403
Atomization free energy at 298.15 K (kcal/mol): -1879.032402379