Molecule SMILES: NC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 3.51435, 2.3146, 1.39599
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 826.0691
Zero-point vibrational energy (Hartree): 0.11065
Internal energy at 0 K (Hartree): -374.925213
Internal energy at 298.15 K (Hartree): -374.918463
Enthalpy at 298.15 K (Hartree): -374.917519
Free energy at 298.15 K (Hartree): -374.95577
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1381.174291887
Atomization energy at 298.15 K (kcal/mol): -1389.380854589
Atomization enthalpy at 298.15 K (kcal/mol): -1397.085410091
Atomization free energy at 298.15 K (kcal/mol): -1285.986824168