Molecule SMILES: c1(c(n[nH]n1)N)C(=N)N
Rotational constants A, B, C (GHz): 2.78816, 1.56086, 1.01403
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1093.9626
Zero-point vibrational energy (Hartree): 0.116895
Internal energy at 0 K (Hartree): -446.321341
Internal energy at 298.15 K (Hartree): -446.313493
Enthalpy at 298.15 K (Hartree): -446.312549
Free energy at 298.15 K (Hartree): -446.353714
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1428.349163489
Atomization energy at 298.15 K (kcal/mol): -1436.754646544
Atomization enthalpy at 298.15 K (kcal/mol): -1445.051570542
Atomization free energy at 298.15 K (kcal/mol): -1324.557919871