Molecule SMILES: CC12CC1C(=O)C(O)C2
Rotational constants A, B, C (GHz): 2.65047, 1.44488, 1.20151
Dipole moment mu (Debye): 2.2193
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1107.0785
Zero-point vibrational energy (Hartree): 0.159286
Internal energy at 0 K (Hartree): -423.048623
Internal energy at 298.15 K (Hartree): -423.040131
Enthalpy at 298.15 K (Hartree): -423.039187
Free energy at 298.15 K (Hartree): -423.081421
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1875.8321064791
Atomization energy at 298.15 K (kcal/mol): -1887.39019475
Atomization enthalpy at 298.15 K (kcal/mol): -1898.0591027681
Atomization free energy at 298.15 K (kcal/mol): -1746.902224812