Molecule SMILES: Cn1c(cc(n1)O)C#N
Rotational constants A, B, C (GHz): 3.36463, 1.2539, 0.91878
Dipole moment mu (Debye): 3.0784
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1175.3122
Zero-point vibrational energy (Hartree): 0.102075
Internal energy at 0 K (Hartree): -432.905424
Internal energy at 298.15 K (Hartree): -432.897243
Enthalpy at 298.15 K (Hartree): -432.896298
Free energy at 298.15 K (Hartree): -432.938741
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1477.179403833
Atomization energy at 298.15 K (kcal/mol): -1484.488628665
Atomization enthalpy at 298.15 K (kcal/mol): -1492.191929149
Atomization free energy at 298.15 K (kcal/mol): -1381.334306682