Molecule SMILES: CNC1CNC1C#N
Rotational constants A, B, C (GHz): 2.90748, 1.69731, 1.17926
Dipole moment mu (Debye): 4.8787
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1026.9887
Zero-point vibrational energy (Hartree): 0.143288
Internal energy at 0 K (Hartree): -360.013718
Internal energy at 298.15 K (Hartree): -360.005472
Enthalpy at 298.15 K (Hartree): -360.004527
Free energy at 298.15 K (Hartree): -360.046769
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1584.973527362
Atomization energy at 298.15 K (kcal/mol): -1594.907622341
Atomization enthalpy at 298.15 K (kcal/mol): -1604.390538349
Atomization free energy at 298.15 K (kcal/mol): -1471.60273135