Molecule SMILES: CC1C(=O)CC11CCO1
Rotational constants A, B, C (GHz): 3.00676, 1.2734, 1.06742
Dipole moment mu (Debye): 2.7849
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1176.6473
Zero-point vibrational energy (Hartree): 0.157389
Internal energy at 0 K (Hartree): -423.020756
Internal energy at 298.15 K (Hartree): -423.011906
Enthalpy at 298.15 K (Hartree): -423.010962
Free energy at 298.15 K (Hartree): -423.054841
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1858.3453131761
Atomization energy at 298.15 K (kcal/mol): -1869.678753225
Atomization enthalpy at 298.15 K (kcal/mol): -1880.347661243
Atomization free energy at 298.15 K (kcal/mol): -1730.223035592