Molecule SMILES: N=C1NN=NC(=N1)C#C
Rotational constants A, B, C (GHz): 3.80043, 1.3073, 0.9727
Dipole moment mu (Debye): 0.9953
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1064
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1102.1496
Zero-point vibrational energy (Hartree): 0.078126
Internal energy at 0 K (Hartree): -427.784343
Internal energy at 298.15 K (Hartree): -427.777043
Enthalpy at 298.15 K (Hartree): -427.776099
Free energy at 298.15 K (Hartree): -427.816484
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1240.667496679
Atomization energy at 298.15 K (kcal/mol): -1246.751823943
Atomization enthalpy at 298.15 K (kcal/mol): -1253.269759926
Atomization free energy at 298.15 K (kcal/mol): -1157.09522055