Molecule SMILES: c1c(c([nH]c1N)O)C#N
Rotational constants A, B, C (GHz): 3.25468, 1.21955, 0.89026
Dipole moment mu (Debye): 5.2471
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1207.8219
Zero-point vibrational energy (Hartree): 0.102518
Internal energy at 0 K (Hartree): -432.917914
Internal energy at 298.15 K (Hartree): -432.909533
Enthalpy at 298.15 K (Hartree): -432.908589
Free energy at 298.15 K (Hartree): -432.95087
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1485.016991243
Atomization energy at 298.15 K (kcal/mol): -1492.2007142751
Atomization enthalpy at 298.15 K (kcal/mol): -1499.904642268
Atomization free energy at 298.15 K (kcal/mol): -1388.945363343