Molecule SMILES: N=C1N=CON=NC1=N
Rotational constants A, B, C (GHz): 3.83962, 0.76947, 0.64101
Dipole moment mu (Debye): 3.5273
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1564.4015
Zero-point vibrational energy (Hartree): 0.074895
Internal energy at 0 K (Hartree): -465.038154
Internal energy at 298.15 K (Hartree): -465.028638
Enthalpy at 298.15 K (Hartree): -465.027694
Free energy at 298.15 K (Hartree): -465.077808
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1263.260330715
Atomization energy at 298.15 K (kcal/mol): -1267.953470526
Atomization enthalpy at 298.15 K (kcal/mol): -1274.471406509
Atomization free energy at 298.15 K (kcal/mol): -1184.146506031