Molecule SMILES: NC(=N)N1N=NOC1=N
Rotational constants A, B, C (GHz): 2.94567, 1.67882, 1.07479
Dipole moment mu (Debye): 3.6223
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1014.9291
Zero-point vibrational energy (Hartree): 0.089527
Internal energy at 0 K (Hartree): -482.20267
Internal energy at 298.15 K (Hartree): -482.195145
Enthalpy at 298.15 K (Hartree): -482.194201
Free energy at 298.15 K (Hartree): -482.235027
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1217.548810101
Atomization energy at 298.15 K (kcal/mol): -1224.379245566
Atomization enthalpy at 298.15 K (kcal/mol): -1231.490177554
Atomization free energy at 298.15 K (kcal/mol): -1126.862464439