Molecule SMILES: c1c([nH]cn1)OCC#N
Rotational constants A, B, C (GHz): 4.03697, 1.05432, 0.91746
Dipole moment mu (Debye): 4.9818
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1214.4967
Zero-point vibrational energy (Hartree): 0.10256
Internal energy at 0 K (Hartree): -432.891763
Internal energy at 298.15 K (Hartree): -432.883974
Enthalpy at 298.15 K (Hartree): -432.88303
Free energy at 298.15 K (Hartree): -432.925287
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1468.6070033841
Atomization energy at 298.15 K (kcal/mol): -1476.162211744
Atomization enthalpy at 298.15 K (kcal/mol): -1483.866139737
Atomization free energy at 298.15 K (kcal/mol): -1372.891800596