Molecule SMILES: c1c([nH]cn1)CC#N
Rotational constants A, B, C (GHz): 6.03239, 1.33816, 1.14937
Dipole moment mu (Debye): 2.0842
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 966.9679
Zero-point vibrational energy (Hartree): 0.098103
Internal energy at 0 K (Hartree): -357.69495
Internal energy at 298.15 K (Hartree): -357.688121
Enthalpy at 298.15 K (Hartree): -357.687177
Free energy at 298.15 K (Hartree): -357.72706
Heat capacity at 298.15 K (cal/mol K): 24.249
Atomization energy at 0 K (kcal/mol): -1385.628978278
Atomization energy at 298.15 K (kcal/mol): -1392.8980425341
Atomization enthalpy at 298.15 K (kcal/mol): -1400.009602031
Atomization free energy at 298.15 K (kcal/mol): -1298.409619841