Molecule SMILES: CC1C2C=CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.29591, 1.75226, 1.47287
Dipole moment mu (Debye): 2.2474
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 979.2639
Zero-point vibrational energy (Hartree): 0.134531
Internal energy at 0 K (Hartree): -421.81172
Internal energy at 298.15 K (Hartree): -421.803415
Enthalpy at 298.15 K (Hartree): -421.802471
Free energy at 298.15 K (Hartree): -421.844202
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1727.5159617661
Atomization energy at 298.15 K (kcal/mol): -1737.4142887321
Atomization enthalpy at 298.15 K (kcal/mol): -1746.8972047401
Atomization free energy at 298.15 K (kcal/mol): -1611.7587490271