Molecule SMILES: CC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.7341, 1.61789, 1.27177
Dipole moment mu (Debye): 1.1007
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 914.3298
Zero-point vibrational energy (Hartree): 0.109083
Internal energy at 0 K (Hartree): -374.913693
Internal energy at 298.15 K (Hartree): -374.906756
Enthalpy at 298.15 K (Hartree): -374.905812
Free energy at 298.15 K (Hartree): -374.944872
Heat capacity at 298.15 K (cal/mol K): 25.818
Atomization energy at 0 K (kcal/mol): -1373.945388207
Atomization energy at 298.15 K (kcal/mol): -1382.034606726
Atomization enthalpy at 298.15 K (kcal/mol): -1389.739162228
Atomization free energy at 298.15 K (kcal/mol): -1279.148231086