Molecule SMILES: CC(=O)C1CCC11CC1
Rotational constants A, B, C (GHz): 2.53735, 1.3985, 1.00994
Dipole moment mu (Debye): 2.641
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1242.4423
Zero-point vibrational energy (Hartree): 0.180997
Internal energy at 0 K (Hartree): -387.08757
Internal energy at 298.15 K (Hartree): -387.07822
Enthalpy at 298.15 K (Hartree): -387.077275
Free energy at 298.15 K (Hartree): -387.122539
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -2036.6049323511
Atomization energy at 298.15 K (kcal/mol): -2049.402350897
Atomization enthalpy at 298.15 K (kcal/mol): -2061.256623416
Atomization free energy at 298.15 K (kcal/mol): -1895.922434623