Molecule SMILES: c1c(c([nH]c1O)N)C#N
Rotational constants A, B, C (GHz): 3.18641, 1.22765, 0.88825
Dipole moment mu (Debye): 5.327
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1201.547
Zero-point vibrational energy (Hartree): 0.102298
Internal energy at 0 K (Hartree): -432.917334
Internal energy at 298.15 K (Hartree): -432.90887
Enthalpy at 298.15 K (Hartree): -432.907926
Free energy at 298.15 K (Hartree): -432.950192
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1484.653036023
Atomization energy at 298.15 K (kcal/mol): -1491.784675808
Atomization enthalpy at 298.15 K (kcal/mol): -1499.488603801
Atomization free energy at 298.15 K (kcal/mol): -1388.519912241