Molecule SMILES: CC12CC(O)C=CC1O2
Rotational constants A, B, C (GHz): 2.66256, 1.5929, 1.31712
Dipole moment mu (Debye): 2.8872
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1044.6132
Zero-point vibrational energy (Hartree): 0.159965
Internal energy at 0 K (Hartree): -423.028947
Internal energy at 298.15 K (Hartree): -423.020938
Enthalpy at 298.15 K (Hartree): -423.019994
Free energy at 298.15 K (Hartree): -423.060899
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1863.4852393951
Atomization energy at 298.15 K (kcal/mol): -1875.346414513
Atomization enthalpy at 298.15 K (kcal/mol): -1886.015322531
Atomization free energy at 298.15 K (kcal/mol): -1734.024485114