Molecule SMILES: NC1(C#N)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.49016, 1.53612, 1.38116
Dipole moment mu (Debye): 4.5584
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 993.5986
Zero-point vibrational energy (Hartree): 0.112941
Internal energy at 0 K (Hartree): -412.936519
Internal energy at 298.15 K (Hartree): -412.928352
Enthalpy at 298.15 K (Hartree): -412.927408
Free energy at 298.15 K (Hartree): -412.969143
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1484.420857693
Atomization energy at 298.15 K (kcal/mol): -1492.627420395
Atomization enthalpy at 298.15 K (kcal/mol): -1500.924344393
Atomization free energy at 298.15 K (kcal/mol): -1381.403332672