Molecule SMILES: CN1N=NNC(=N)C1=N
Rotational constants A, B, C (GHz): 2.52172, 1.90379, 1.09219
Dipole moment mu (Debye): 1.7959
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1037.1366
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -446.264894
Internal energy at 298.15 K (Hartree): -446.256913
Enthalpy at 298.15 K (Hartree): -446.255969
Free energy at 298.15 K (Hartree): -446.297616
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1392.928162966
Atomization energy at 298.15 K (kcal/mol): -1401.250187324
Atomization enthalpy at 298.15 K (kcal/mol): -1409.547111322
Atomization free energy at 298.15 K (kcal/mol): -1289.355919989