Molecule SMILES: C1CC12CC(C2)(C=O)O
Rotational constants A, B, C (GHz): 3.57478, 1.08315, 0.97174
Dipole moment mu (Debye): 2.4158
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1256.4933
Zero-point vibrational energy (Hartree): 0.15756
Internal energy at 0 K (Hartree): -423.012385
Internal energy at 298.15 K (Hartree): -423.003741
Enthalpy at 298.15 K (Hartree): -423.002797
Free energy at 298.15 K (Hartree): -423.045726
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1853.0924353371
Atomization energy at 298.15 K (kcal/mol): -1864.55514224
Atomization enthalpy at 298.15 K (kcal/mol): -1875.224050258
Atomization free energy at 298.15 K (kcal/mol): -1724.503291057