Molecule SMILES: N=C1C=NNC=NC1=N
Rotational constants A, B, C (GHz): 2.54913, 1.81741, 1.17712
Dipole moment mu (Debye): 5.0819
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 995.8197
Zero-point vibrational energy (Hartree): 0.103708
Internal energy at 0 K (Hartree): -429.023718
Internal energy at 298.15 K (Hartree): -429.016362
Enthalpy at 298.15 K (Hartree): -429.015417
Free energy at 298.15 K (Hartree): -429.056197
Heat capacity at 298.15 K (cal/mol K): 27.212
Atomization energy at 0 K (kcal/mol): -1390.53484364
Atomization energy at 298.15 K (kcal/mol): -1398.361135888
Atomization enthalpy at 298.15 K (kcal/mol): -1406.064436372
Atomization free energy at 298.15 K (kcal/mol): -1293.803703781