Molecule SMILES: CN1C(=N)NN=NC1=N
Rotational constants A, B, C (GHz): 2.39973, 2.03913, 1.11001
Dipole moment mu (Debye): 2.6603
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1018.754
Zero-point vibrational energy (Hartree): 0.114377
Internal energy at 0 K (Hartree): -446.286997
Internal energy at 298.15 K (Hartree): -446.278868
Enthalpy at 298.15 K (Hartree): -446.277924
Free energy at 298.15 K (Hartree): -446.320516
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1406.797994393
Atomization energy at 298.15 K (kcal/mol): -1415.027147419
Atomization enthalpy at 298.15 K (kcal/mol): -1423.324071417
Atomization free energy at 298.15 K (kcal/mol): -1303.725876089