Molecule SMILES: C(#N)c1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.71476, 1.14239, 0.87678
Dipole moment mu (Debye): 5.1936
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1206.4813
Zero-point vibrational energy (Hartree): 0.090953
Internal energy at 0 K (Hartree): -448.973077
Internal energy at 298.15 K (Hartree): -448.964905
Enthalpy at 298.15 K (Hartree): -448.963961
Free energy at 298.15 K (Hartree): -449.005952
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1371.028098866
Atomization energy at 298.15 K (kcal/mol): -1377.453791026
Atomization enthalpy at 298.15 K (kcal/mol): -1384.564723014
Atomization free energy at 298.15 K (kcal/mol): -1281.283016704