Molecule SMILES: OC1C2CCCC(=O)C12
Rotational constants A, B, C (GHz): 2.13187, 1.74408, 1.30127
Dipole moment mu (Debye): 2.4763
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1052.3889
Zero-point vibrational energy (Hartree): 0.161023
Internal energy at 0 K (Hartree): -423.045144
Internal energy at 298.15 K (Hartree): -423.037178
Enthalpy at 298.15 K (Hartree): -423.036234
Free energy at 298.15 K (Hartree): -423.077566
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1873.6490026681
Atomization energy at 298.15 K (kcal/mol): -1885.5371606731
Atomization enthalpy at 298.15 K (kcal/mol): -1896.206068691
Atomization free energy at 298.15 K (kcal/mol): -1744.483177617