Molecule SMILES: CC1=NNC(=N)C(N)=C1
Rotational constants A, B, C (GHz): 3.20243, 1.37406, 0.96756
Dipole moment mu (Debye): 1.5269
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1188.1072
Zero-point vibrational energy (Hartree): 0.13803
Internal energy at 0 K (Hartree): -414.221969
Internal energy at 298.15 K (Hartree): -414.213564
Enthalpy at 298.15 K (Hartree): -414.212619
Free energy at 298.15 K (Hartree): -414.254566
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1663.200681829
Atomization energy at 298.15 K (kcal/mol): -1673.035002877
Atomization enthalpy at 298.15 K (kcal/mol): -1682.517291376
Atomization free energy at 298.15 K (kcal/mol): -1546.795252293