Molecule SMILES: CNC1C(C#N)C1(C)N
Rotational constants A, B, C (GHz): 1.90383, 1.44614, 1.05557
Dipole moment mu (Debye): 3.623
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1249.691
Zero-point vibrational energy (Hartree): 0.170118
Internal energy at 0 K (Hartree): -399.317288
Internal energy at 298.15 K (Hartree): -399.307025
Enthalpy at 298.15 K (Hartree): -399.306081
Free energy at 298.15 K (Hartree): -399.352254
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1871.27576363
Atomization energy at 298.15 K (kcal/mol): -1882.610458697
Atomization enthalpy at 298.15 K (kcal/mol): -1893.87236272
Atomization free energy at 298.15 K (kcal/mol): -1736.608567176