Molecule SMILES: c1cncc(c1O)C#N
Rotational constants A, B, C (GHz): 3.07908, 1.535, 1.02434
Dipole moment mu (Debye): 2.4988
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1053.6067
Zero-point vibrational energy (Hartree): 0.092029
Internal energy at 0 K (Hartree): -415.68748
Internal energy at 298.15 K (Hartree): -415.680504
Enthalpy at 298.15 K (Hartree): -415.67956
Free energy at 298.15 K (Hartree): -415.719026
Heat capacity at 298.15 K (cal/mol K): 26.261
Atomization energy at 0 K (kcal/mol): -1489.364373595
Atomization energy at 298.15 K (kcal/mol): -1496.5418215371
Atomization enthalpy at 298.15 K (kcal/mol): -1503.652753525
Atomization free energy at 298.15 K (kcal/mol): -1399.40154581