Molecule SMILES: N=C1N=NNN=NC1=N
Rotational constants A, B, C (GHz): 2.37865, 2.01265, 1.32579
Dipole moment mu (Debye): 2.9507
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 911.3984
Zero-point vibrational energy (Hartree): 0.077153
Internal energy at 0 K (Hartree): -461.041601
Internal energy at 298.15 K (Hartree): -461.034186
Enthalpy at 298.15 K (Hartree): -461.033242
Free energy at 298.15 K (Hartree): -461.07442
Heat capacity at 298.15 K (cal/mol K): 26.635
Atomization energy at 0 K (kcal/mol): -1104.548244399
Atomization energy at 298.15 K (kcal/mol): -1110.55915311
Atomization enthalpy at 298.15 K (kcal/mol): -1117.077089093
Atomization free energy at 298.15 K (kcal/mol): -1020.785205534