Molecule SMILES: CNC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.22388, 1.5371, 1.09208
Dipole moment mu (Debye): 5.7249
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1152.2528
Zero-point vibrational energy (Hartree): 0.148666
Internal energy at 0 K (Hartree): -398.081341
Internal energy at 298.15 K (Hartree): -398.072733
Enthalpy at 298.15 K (Hartree): -398.071789
Free energy at 298.15 K (Hartree): -398.115009
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1723.559517521
Atomization energy at 298.15 K (kcal/mol): -1734.1556344951
Atomization enthalpy at 298.15 K (kcal/mol): -1744.231546508
Atomization free energy at 298.15 K (kcal/mol): -1601.448776157