Molecule SMILES: N=C1NC=NC(=N1)C#N
Rotational constants A, B, C (GHz): 3.72377, 1.30531, 0.96651
Dipole moment mu (Debye): 5.3031
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1097.9367
Zero-point vibrational energy (Hartree): 0.080772
Internal energy at 0 K (Hartree): -427.894814
Internal energy at 298.15 K (Hartree): -427.887869
Enthalpy at 298.15 K (Hartree): -427.886925
Free energy at 298.15 K (Hartree): -427.92662
Heat capacity at 298.15 K (cal/mol K): 25.317
Atomization energy at 0 K (kcal/mol): -1309.989043418
Atomization energy at 298.15 K (kcal/mol): -1316.296136377
Atomization enthalpy at 298.15 K (kcal/mol): -1322.81407236
Atomization free energy at 298.15 K (kcal/mol): -1226.206551774