Molecule SMILES: C(#N)c1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.9229, 1.3772, 0.93656
Dipole moment mu (Debye): 6.7744
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1129.5077
Zero-point vibrational energy (Hartree): 0.078929
Internal energy at 0 K (Hartree): -468.858075
Internal energy at 298.15 K (Hartree): -468.85041
Enthalpy at 298.15 K (Hartree): -468.849466
Free energy at 298.15 K (Hartree): -468.89024
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1311.134247343
Atomization energy at 298.15 K (kcal/mol): -1316.989533822
Atomization enthalpy at 298.15 K (kcal/mol): -1323.507469805
Atomization free energy at 298.15 K (kcal/mol): -1227.681197924