Molecule SMILES: C1CC2OCC=CC2=C1
Rotational constants A, B, C (GHz): 3.38891, 1.52436, 1.09882
Dipole moment mu (Debye): 1.0302
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1103.6072
Zero-point vibrational energy (Hartree): 0.162267
Internal energy at 0 K (Hartree): -385.916295
Internal energy at 298.15 K (Hartree): -385.909116
Enthalpy at 298.15 K (Hartree): -385.908172
Free energy at 298.15 K (Hartree): -385.94777
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1929.47094829
Atomization energy at 298.15 K (kcal/mol): -1941.853583387
Atomization enthalpy at 298.15 K (kcal/mol): -1952.522491405
Atomization free energy at 298.15 K (kcal/mol): -1799.966895888