Molecule SMILES: CCN(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.32664, 1.23616, 0.87706
Dipole moment mu (Debye): 4.1143
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1363.0615
Zero-point vibrational energy (Hartree): 0.181694
Internal energy at 0 K (Hartree): -383.252726
Internal energy at 298.15 K (Hartree): -383.242895
Enthalpy at 298.15 K (Hartree): -383.241951
Free energy at 298.15 K (Hartree): -383.287958
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1979.366698916
Atomization energy at 298.15 K (kcal/mol): -1991.861658124
Atomization enthalpy at 298.15 K (kcal/mol): -2003.716558152
Atomization free energy at 298.15 K (kcal/mol): -1838.489045889