Molecule SMILES: CC1C2CC(O)C=CC12
Rotational constants A, B, C (GHz): 2.80136, 1.27792, 1.15647
Dipole moment mu (Debye): 1.297
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1180.1902
Zero-point vibrational energy (Hartree): 0.183791
Internal energy at 0 K (Hartree): -387.088288
Internal energy at 298.15 K (Hartree): -387.07971
Enthalpy at 298.15 K (Hartree): -387.078765
Free energy at 298.15 K (Hartree): -387.121207
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -2037.055483813
Atomization energy at 298.15 K (kcal/mol): -2050.337339307
Atomization enthalpy at 298.15 K (kcal/mol): -2062.191611826
Atomization free energy at 298.15 K (kcal/mol): -1895.0865926351