Molecule SMILES: N=C1NN=C(N=C1)C#N
Rotational constants A, B, C (GHz): 5.86033, 1.08028, 0.91214
Dipole moment mu (Debye): 4.6976
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1156.6477
Zero-point vibrational energy (Hartree): 0.079866
Internal energy at 0 K (Hartree): -427.853149
Internal energy at 298.15 K (Hartree): -427.846131
Enthalpy at 298.15 K (Hartree): -427.845187
Free energy at 298.15 K (Hartree): -427.88494
Heat capacity at 298.15 K (cal/mol K): 25.862
Atomization energy at 0 K (kcal/mol): -1283.843880933
Atomization energy at 298.15 K (kcal/mol): -1290.105165735
Atomization enthalpy at 298.15 K (kcal/mol): -1296.623101718
Atomization free energy at 298.15 K (kcal/mol): -1200.051976654