Molecule SMILES: C(#N)c1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.86726, 1.12819, 0.87745
Dipole moment mu (Debye): 5.1929
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1206.5314
Zero-point vibrational energy (Hartree): 0.091317
Internal energy at 0 K (Hartree): -448.97141
Internal energy at 298.15 K (Hartree): -448.963478
Enthalpy at 298.15 K (Hartree): -448.962534
Free energy at 298.15 K (Hartree): -449.003894
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1369.982041363
Atomization energy at 298.15 K (kcal/mol): -1376.558335683
Atomization enthalpy at 298.15 K (kcal/mol): -1383.669267671
Atomization free energy at 298.15 K (kcal/mol): -1279.991603182