Molecule SMILES: COC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.47143, 1.4762, 1.25886
Dipole moment mu (Debye): 3.4932
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1094.3958
Zero-point vibrational energy (Hartree): 0.159043
Internal energy at 0 K (Hartree): -423.033785
Internal energy at 298.15 K (Hartree): -423.025377
Enthalpy at 298.15 K (Hartree): -423.024433
Free energy at 298.15 K (Hartree): -423.067124
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1866.5211279371
Atomization energy at 298.15 K (kcal/mol): -1878.131926964
Atomization enthalpy at 298.15 K (kcal/mol): -1888.800834982
Atomization free energy at 298.15 K (kcal/mol): -1737.930728639