Molecule SMILES: N=C1N=NNC(=N1)C#C
Rotational constants A, B, C (GHz): 3.94796, 1.28689, 0.98704
Dipole moment mu (Debye): 5.2243
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1094.2614
Zero-point vibrational energy (Hartree): 0.077836
Internal energy at 0 K (Hartree): -427.77775
Internal energy at 298.15 K (Hartree): -427.770429
Enthalpy at 298.15 K (Hartree): -427.769485
Free energy at 298.15 K (Hartree): -427.809843
Heat capacity at 298.15 K (cal/mol K): 27.083
Atomization energy at 0 K (kcal/mol): -1236.530329842
Atomization energy at 298.15 K (kcal/mol): -1242.601479417
Atomization enthalpy at 298.15 K (kcal/mol): -1249.1194154
Atomization free energy at 298.15 K (kcal/mol): -1152.927933281