Molecule SMILES: CC(N)(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.57141, 1.21557, 1.03261
Dipole moment mu (Debye): 2.9562
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1263.2836
Zero-point vibrational energy (Hartree): 0.182749
Internal energy at 0 K (Hartree): -383.273828
Internal energy at 298.15 K (Hartree): -383.264136
Enthalpy at 298.15 K (Hartree): -383.263192
Free energy at 298.15 K (Hartree): -383.308193
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1992.608393834
Atomization energy at 298.15 K (kcal/mol): -2005.190576793
Atomization enthalpy at 298.15 K (kcal/mol): -2017.045476821
Atomization free energy at 298.15 K (kcal/mol): -1851.186690504