Molecule SMILES: c1cc(c(nc1)O)C#N
Rotational constants A, B, C (GHz): 3.06218, 1.54657, 1.02759
Dipole moment mu (Debye): 4.5808
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1054.6604
Zero-point vibrational energy (Hartree): 0.092173
Internal energy at 0 K (Hartree): -415.694851
Internal energy at 298.15 K (Hartree): -415.687924
Enthalpy at 298.15 K (Hartree): -415.68698
Free energy at 298.15 K (Hartree): -415.726357
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1493.9897424341
Atomization energy at 298.15 K (kcal/mol): -1501.1979383171
Atomization enthalpy at 298.15 K (kcal/mol): -1508.308870305
Atomization free energy at 298.15 K (kcal/mol): -1404.0018142891