Molecule SMILES: NC1=NC(=N)N=CN=C1
Rotational constants A, B, C (GHz): 2.61828, 1.78479, 1.21158
Dipole moment mu (Debye): 5.109
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 987.3719
Zero-point vibrational energy (Hartree): 0.103207
Internal energy at 0 K (Hartree): -429.05773
Internal energy at 298.15 K (Hartree): -429.050311
Enthalpy at 298.15 K (Hartree): -429.049367
Free energy at 298.15 K (Hartree): -429.089507
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1411.877679748
Atomization energy at 298.15 K (kcal/mol): -1419.664438929
Atomization enthalpy at 298.15 K (kcal/mol): -1427.368366922
Atomization free energy at 298.15 K (kcal/mol): -1314.706028571