Molecule SMILES: c1c(nc([nH]1)CO)C#N
Rotational constants A, B, C (GHz): 6.48559, 0.87832, 0.77857
Dipole moment mu (Debye): 7.747
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1358.0113
Zero-point vibrational energy (Hartree): 0.10256
Internal energy at 0 K (Hartree): -432.917717
Internal energy at 298.15 K (Hartree): -432.909562
Enthalpy at 298.15 K (Hartree): -432.908618
Free energy at 298.15 K (Hartree): -432.951358
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1484.89337197
Atomization energy at 298.15 K (kcal/mol): -1492.2189120361
Atomization enthalpy at 298.15 K (kcal/mol): -1499.922840029
Atomization free energy at 298.15 K (kcal/mol): -1389.2515877351