Molecule SMILES: CC1=CC2(CC1)COC2
Rotational constants A, B, C (GHz): 3.73208, 1.0536, 0.95471
Dipole moment mu (Debye): 2.3752
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1321.8721
Zero-point vibrational energy (Hartree): 0.18294
Internal energy at 0 K (Hartree): -387.089868
Internal energy at 298.15 K (Hartree): -387.081096
Enthalpy at 298.15 K (Hartree): -387.080151
Free energy at 298.15 K (Hartree): -387.12407
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -2038.0469480331
Atomization energy at 298.15 K (kcal/mol): -2051.2070667811
Atomization enthalpy at 298.15 K (kcal/mol): -2063.0613393
Atomization free energy at 298.15 K (kcal/mol): -1896.8831509021