Molecule SMILES: C(#N)c1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.72847, 1.17644, 0.89529
Dipole moment mu (Debye): 5.6276
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1172.8559
Zero-point vibrational energy (Hartree): 0.077852
Internal energy at 0 K (Hartree): -468.838657
Internal energy at 298.15 K (Hartree): -468.830611
Enthalpy at 298.15 K (Hartree): -468.829666
Free energy at 298.15 K (Hartree): -468.871295
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1298.949277581
Atomization energy at 298.15 K (kcal/mol): -1304.565483131
Atomization enthalpy at 298.15 K (kcal/mol): -1311.082791605
Atomization free energy at 298.15 K (kcal/mol): -1215.793039919