Molecule SMILES: c1c(nc([nH]1)C#N)CO
Rotational constants A, B, C (GHz): 6.47294, 0.86848, 0.76941
Dipole moment mu (Debye): 5.0937
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1371.295
Zero-point vibrational energy (Hartree): 0.102312
Internal energy at 0 K (Hartree): -432.911058
Internal energy at 298.15 K (Hartree): -432.902863
Enthalpy at 298.15 K (Hartree): -432.901919
Free energy at 298.15 K (Hartree): -432.944683
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1480.7147895391
Atomization energy at 298.15 K (kcal/mol): -1488.015229245
Atomization enthalpy at 298.15 K (kcal/mol): -1495.719157238
Atomization free energy at 298.15 K (kcal/mol): -1385.06296516