Molecule SMILES: CCC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.34035, 0.82056, 0.7693
Dipole moment mu (Debye): 2.8928
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1550.2734
Zero-point vibrational energy (Hartree): 0.180436
Internal energy at 0 K (Hartree): -387.091348
Internal energy at 298.15 K (Hartree): -387.081962
Enthalpy at 298.15 K (Hartree): -387.081018
Free energy at 298.15 K (Hartree): -387.126363
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -2038.975661353
Atomization energy at 298.15 K (kcal/mol): -2051.7504895751
Atomization enthalpy at 298.15 K (kcal/mol): -2063.605389603
Atomization free energy at 298.15 K (kcal/mol): -1898.3220290391