Molecule SMILES: NC1=NNC=NC1=N
Rotational constants A, B, C (GHz): 3.47047, 2.47712, 1.44592
Dipole moment mu (Debye): 3.0886
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 790.5929
Zero-point vibrational energy (Hartree): 0.099059
Internal energy at 0 K (Hartree): -390.982635
Internal energy at 298.15 K (Hartree): -390.975939
Enthalpy at 298.15 K (Hartree): -390.974995
Free energy at 298.15 K (Hartree): -391.01329
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1268.602942341
Atomization energy at 298.15 K (kcal/mol): -1275.954210276
Atomization enthalpy at 298.15 K (kcal/mol): -1283.065769773
Atomization free energy at 298.15 K (kcal/mol): -1179.854344471