Molecule SMILES: c1c(nc(o1)C#N)O
Rotational constants A, B, C (GHz): 6.96497, 1.38577, 1.15581
Dipole moment mu (Debye): 3.6918
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 910.9971
Zero-point vibrational energy (Hartree): 0.061569
Internal energy at 0 K (Hartree): -413.493221
Internal energy at 298.15 K (Hartree): -413.486966
Enthalpy at 298.15 K (Hartree): -413.486022
Free energy at 298.15 K (Hartree): -413.523728
Heat capacity at 298.15 K (cal/mol K): 22.617
Atomization energy at 0 K (kcal/mol): -1134.9799208631
Atomization energy at 298.15 K (kcal/mol): -1139.942889544
Atomization enthalpy at 298.15 K (kcal/mol): -1145.275461026
Atomization free energy at 298.15 K (kcal/mol): -1066.607167732