Molecule SMILES: CCN1CC1(C)C=O
Rotational constants A, B, C (GHz): 4.40174, 1.15586, 1.08649
Dipole moment mu (Debye): 3.1108
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1170.0381
Zero-point vibrational energy (Hartree): 0.162745
Internal energy at 0 K (Hartree): -365.050852
Internal energy at 298.15 K (Hartree): -365.0416
Enthalpy at 298.15 K (Hartree): -365.040656
Free energy at 298.15 K (Hartree): -365.08488
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1768.807936493
Atomization energy at 298.15 K (kcal/mol): -1779.8884904151
Atomization enthalpy at 298.15 K (kcal/mol): -1790.558025942
Atomization free energy at 298.15 K (kcal/mol): -1643.039445168