Molecule SMILES: CCN1CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.78187, 1.33412, 1.03978
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1213.0945
Zero-point vibrational energy (Hartree): 0.170237
Internal energy at 0 K (Hartree): -403.125583
Internal energy at 298.15 K (Hartree): -403.11686
Enthalpy at 298.15 K (Hartree): -403.115916
Free energy at 298.15 K (Hartree): -403.159428
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1911.854260624
Atomization energy at 298.15 K (kcal/mol): -1924.15594706
Atomization enthalpy at 298.15 K (kcal/mol): -1935.417851083
Atomization free energy at 298.15 K (kcal/mol): -1776.843816747