Molecule SMILES: OC1CCC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.21014, 1.83222, 1.12655
Dipole moment mu (Debye): 3.4869
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1092.828
Zero-point vibrational energy (Hartree): 0.159415
Internal energy at 0 K (Hartree): -423.050077
Internal energy at 298.15 K (Hartree): -423.041629
Enthalpy at 298.15 K (Hartree): -423.040684
Free energy at 298.15 K (Hartree): -423.08306
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1876.744504565
Atomization energy at 298.15 K (kcal/mol): -1888.3302032321
Atomization enthalpy at 298.15 K (kcal/mol): -1898.998483741
Atomization free energy at 298.15 K (kcal/mol): -1747.930712063