Molecule SMILES: C(#N)c1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.35461, 1.30922, 0.94643
Dipole moment mu (Debye): 5.0614
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1123.339
Zero-point vibrational energy (Hartree): 0.091579
Internal energy at 0 K (Hartree): -448.951572
Internal energy at 298.15 K (Hartree): -448.943651
Enthalpy at 298.15 K (Hartree): -448.942706
Free energy at 298.15 K (Hartree): -448.984036
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1357.533517821
Atomization energy at 298.15 K (kcal/mol): -1364.11671474
Atomization enthalpy at 298.15 K (kcal/mol): -1371.227019219
Atomization free energy at 298.15 K (kcal/mol): -1267.53052946