Molecule SMILES: CC1C=CC2C1C2(C)O
Rotational constants A, B, C (GHz): 2.78882, 1.30712, 1.17005
Dipole moment mu (Debye): 1.2096
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1179.6364
Zero-point vibrational energy (Hartree): 0.181764
Internal energy at 0 K (Hartree): -387.091335
Internal energy at 298.15 K (Hartree): -387.082405
Enthalpy at 298.15 K (Hartree): -387.081461
Free energy at 298.15 K (Hartree): -387.124155
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -2038.9675037361
Atomization energy at 298.15 K (kcal/mol): -2052.0284760621
Atomization enthalpy at 298.15 K (kcal/mol): -2063.88337609
Atomization free energy at 298.15 K (kcal/mol): -1896.936489167