Molecule SMILES: C(#N)c1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.75833, 1.16372, 0.89334
Dipole moment mu (Debye): 5.992
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1197.3243
Zero-point vibrational energy (Hartree): 0.090626
Internal energy at 0 K (Hartree): -448.96154
Internal energy at 298.15 K (Hartree): -448.953407
Enthalpy at 298.15 K (Hartree): -448.952463
Free energy at 298.15 K (Hartree): -448.994263
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1363.788527533
Atomization energy at 298.15 K (kcal/mol): -1370.238692544
Atomization enthalpy at 298.15 K (kcal/mol): -1377.349624532
Atomization free energy at 298.15 K (kcal/mol): -1273.948064003