Molecule SMILES: N=C1C=C(NC=N1)C#N
Rotational constants A, B, C (GHz): 3.78136, 1.2252, 0.92537
Dipole moment mu (Debye): 4.1366
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1149.9639
Zero-point vibrational energy (Hartree): 0.092209
Internal energy at 0 K (Hartree): -411.833945
Internal energy at 298.15 K (Hartree): -411.826664
Enthalpy at 298.15 K (Hartree): -411.82572
Free energy at 298.15 K (Hartree): -411.866011
Heat capacity at 298.15 K (cal/mol K): 26.853
Atomization energy at 0 K (kcal/mol): -1420.397369441
Atomization energy at 298.15 K (kcal/mol): -1427.382799629
Atomization enthalpy at 298.15 K (kcal/mol): -1434.493731617
Atomization free energy at 298.15 K (kcal/mol): -1330.40065617