Molecule SMILES: c1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 9.51816, 1.99547, 1.64963
Dipole moment mu (Debye): 3.5836
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 670.2864
Zero-point vibrational energy (Hartree): 0.070143
Internal energy at 0 K (Hartree): -318.409788
Internal energy at 298.15 K (Hartree): -318.404445
Enthalpy at 298.15 K (Hartree): -318.403501
Free energy at 298.15 K (Hartree): -318.438964
Heat capacity at 298.15 K (cal/mol K): 19.114
Atomization energy at 0 K (kcal/mol): -1110.877927682
Atomization energy at 298.15 K (kcal/mol): -1116.413184571
Atomization enthalpy at 298.15 K (kcal/mol): -1121.746383562
Atomization free energy at 298.15 K (kcal/mol): -1044.315538016