Molecule SMILES: c1c(cn[nH]1)NC=N
Rotational constants A, B, C (GHz): 5.83093, 1.43606, 1.15228
Dipole moment mu (Debye): 4.6696
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 967.1903
Zero-point vibrational energy (Hartree): 0.110525
Internal energy at 0 K (Hartree): -374.916726
Internal energy at 298.15 K (Hartree): -374.909735
Enthalpy at 298.15 K (Hartree): -374.908791
Free energy at 298.15 K (Hartree): -374.94825
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1375.848623004
Atomization energy at 298.15 K (kcal/mol): -1383.903956037
Atomization enthalpy at 298.15 K (kcal/mol): -1391.608511539
Atomization free energy at 298.15 K (kcal/mol): -1281.267956488