Molecule SMILES: c1c(ncc(n1)O)C#N
Rotational constants A, B, C (GHz): 5.97665, 1.04674, 0.89074
Dipole moment mu (Debye): 4.9262
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1172.5111
Zero-point vibrational energy (Hartree): 0.079957
Internal energy at 0 K (Hartree): -431.735325
Internal energy at 298.15 K (Hartree): -431.728502
Enthalpy at 298.15 K (Hartree): -431.727557
Free energy at 298.15 K (Hartree): -431.766824
Heat capacity at 298.15 K (cal/mol K): 25.357
Atomization energy at 0 K (kcal/mol): -1370.783370356
Atomization energy at 298.15 K (kcal/mol): -1377.167646922
Atomization enthalpy at 298.15 K (kcal/mol): -1383.684955396
Atomization free energy at 298.15 K (kcal/mol): -1287.168423615