Molecule SMILES: OC1C2CCC(C=O)C12
Rotational constants A, B, C (GHz): 2.58716, 1.46259, 1.26603
Dipole moment mu (Debye): 3.657
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1072.4944
Zero-point vibrational energy (Hartree): 0.15954
Internal energy at 0 K (Hartree): -423.028546
Internal energy at 298.15 K (Hartree): -423.020108
Enthalpy at 298.15 K (Hartree): -423.019163
Free energy at 298.15 K (Hartree): -423.061843
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1863.2336082861
Atomization energy at 298.15 K (kcal/mol): -1874.8255820431
Atomization enthalpy at 298.15 K (kcal/mol): -1885.493862552
Atomization free energy at 298.15 K (kcal/mol): -1734.61685361