Molecule SMILES: NC1=NNN=NC1=N
Rotational constants A, B, C (GHz): 3.53345, 2.49573, 1.46264
Dipole moment mu (Debye): 3.2007
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 769.1761
Zero-point vibrational energy (Hartree): 0.086197
Internal energy at 0 K (Hartree): -406.98143
Internal energy at 298.15 K (Hartree): -406.974686
Enthalpy at 298.15 K (Hartree): -406.973742
Free energy at 298.15 K (Hartree): -407.012381
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1119.242622652
Atomization energy at 298.15 K (kcal/mol): -1125.674589902
Atomization enthalpy at 298.15 K (kcal/mol): -1132.193153394
Atomization free energy at 298.15 K (kcal/mol): -1037.057141413