Molecule SMILES: CC1=CC2(CC2)COC1
Rotational constants A, B, C (GHz): 2.7973, 1.33351, 1.00784
Dipole moment mu (Debye): 1.2169
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1251.8012
Zero-point vibrational energy (Hartree): 0.183138
Internal energy at 0 K (Hartree): -387.090284
Internal energy at 298.15 K (Hartree): -387.081727
Enthalpy at 298.15 K (Hartree): -387.080783
Free energy at 298.15 K (Hartree): -387.123166
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -2038.3079917771
Atomization energy at 298.15 K (kcal/mol): -2051.6030249601
Atomization enthalpy at 298.15 K (kcal/mol): -2063.457924988
Atomization free energy at 298.15 K (kcal/mol): -1896.3158827661