Molecule SMILES: CC1CNC(C#N)C1N
Rotational constants A, B, C (GHz): 1.93224, 1.62471, 1.32461
Dipole moment mu (Debye): 4.0352
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1102.7581
Zero-point vibrational energy (Hartree): 0.173534
Internal energy at 0 K (Hartree): -399.33568
Internal energy at 298.15 K (Hartree): -399.326612
Enthalpy at 298.15 K (Hartree): -399.325668
Free energy at 298.15 K (Hartree): -399.369459
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1882.8169091581
Atomization energy at 298.15 K (kcal/mol): -1894.9014774801
Atomization enthalpy at 298.15 K (kcal/mol): -1906.163381503
Atomization free energy at 298.15 K (kcal/mol): -1747.404859521