Molecule SMILES: CN=C1N=CNC=N1
Rotational constants A, B, C (GHz): 5.32811, 1.65889, 1.27494
Dipole moment mu (Debye): 6.1921
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 911.9296
Zero-point vibrational energy (Hartree): 0.109027
Internal energy at 0 K (Hartree): -374.926722
Internal energy at 298.15 K (Hartree): -374.919523
Enthalpy at 298.15 K (Hartree): -374.918579
Free energy at 298.15 K (Hartree): -374.959006
Heat capacity at 298.15 K (cal/mol K): 25.523
Atomization energy at 0 K (kcal/mol): -1382.121202968
Atomization energy at 298.15 K (kcal/mol): -1390.046014129
Atomization enthalpy at 298.15 K (kcal/mol): -1397.750569631
Atomization free energy at 298.15 K (kcal/mol): -1288.017443292