Molecule SMILES: CN=C1N=NNN=C1N
Rotational constants A, B, C (GHz): 2.69312, 1.63972, 1.02562
Dipole moment mu (Debye): 2.8247
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1099.2886
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -446.264675
Internal energy at 298.15 K (Hartree): -446.256049
Enthalpy at 298.15 K (Hartree): -446.255105
Free energy at 298.15 K (Hartree): -446.298743
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1392.790738495
Atomization energy at 298.15 K (kcal/mol): -1400.708019548
Atomization enthalpy at 298.15 K (kcal/mol): -1409.004943546
Atomization free energy at 298.15 K (kcal/mol): -1290.063122632