Molecule SMILES: N=C1NN=C(C=N1)C#C
Rotational constants A, B, C (GHz): 5.88048, 1.07276, 0.90725
Dipole moment mu (Debye): 2.2956
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1186.3615
Zero-point vibrational energy (Hartree): 0.090571
Internal energy at 0 K (Hartree): -411.759084
Internal energy at 298.15 K (Hartree): -411.751702
Enthalpy at 298.15 K (Hartree): -411.750757
Free energy at 298.15 K (Hartree): -411.791247
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1373.421418192
Atomization energy at 298.15 K (kcal/mol): -1380.343469971
Atomization enthalpy at 298.15 K (kcal/mol): -1387.45377445
Atomization free energy at 298.15 K (kcal/mol): -1283.485573294