Molecule SMILES: OC1CC11CCC(=O)C1
Rotational constants A, B, C (GHz): 3.89123, 1.03377, 0.93725
Dipole moment mu (Debye): 3.3704
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1271.4033
Zero-point vibrational energy (Hartree): 0.158659
Internal energy at 0 K (Hartree): -423.041542
Internal energy at 298.15 K (Hartree): -423.033023
Enthalpy at 298.15 K (Hartree): -423.032078
Free energy at 298.15 K (Hartree): -423.074911
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1871.3887152501
Atomization energy at 298.15 K (kcal/mol): -1882.9298607781
Atomization enthalpy at 298.15 K (kcal/mol): -1893.598141287
Atomization free energy at 298.15 K (kcal/mol): -1742.817141222