Molecule SMILES: NC1=NC(=N)N=CC=N1
Rotational constants A, B, C (GHz): 2.70708, 1.75674, 1.21366
Dipole moment mu (Debye): 4.47
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1444
Electronic spatial extent r2 (Bohr^2): 986.5337
Zero-point vibrational energy (Hartree): 0.103187
Internal energy at 0 K (Hartree): -429.06005
Internal energy at 298.15 K (Hartree): -429.052688
Enthalpy at 298.15 K (Hartree): -429.051744
Free energy at 298.15 K (Hartree): -429.091819
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1413.333500628
Atomization energy at 298.15 K (kcal/mol): -1421.156027822
Atomization enthalpy at 298.15 K (kcal/mol): -1428.859955815
Atomization free energy at 298.15 K (kcal/mol): -1316.156829379