Molecule SMILES: c1cnc([nH]1)OCC#N
Rotational constants A, B, C (GHz): 7.45345, 0.8109, 0.73467
Dipole moment mu (Debye): 4.0091
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1425.6261
Zero-point vibrational energy (Hartree): 0.102397
Internal energy at 0 K (Hartree): -432.903648
Internal energy at 298.15 K (Hartree): -432.895757
Enthalpy at 298.15 K (Hartree): -432.894813
Free energy at 298.15 K (Hartree): -432.937298
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1476.064947849
Atomization energy at 298.15 K (kcal/mol): -1483.556150291
Atomization enthalpy at 298.15 K (kcal/mol): -1491.260078284
Atomization free energy at 298.15 K (kcal/mol): -1380.428811195