Molecule SMILES: CCN1CC1C(C)C=O
Rotational constants A, B, C (GHz): 2.40016, 1.04817, 0.89929
Dipole moment mu (Debye): 1.833
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1442.6644
Zero-point vibrational energy (Hartree): 0.191599
Internal energy at 0 K (Hartree): -404.327234
Internal energy at 298.15 K (Hartree): -404.316783
Enthalpy at 298.15 K (Hartree): -404.315839
Free energy at 298.15 K (Hartree): -404.363754
Heat capacity at 298.15 K (cal/mol K): 37.37
Atomization energy at 0 K (kcal/mol): -2038.049458069
Atomization energy at 298.15 K (kcal/mol): -2051.043914441
Atomization enthalpy at 298.15 K (kcal/mol): -2063.491810474
Atomization free energy at 298.15 K (kcal/mol): -1891.346638995