Molecule SMILES: Cn1cc(nc1O)C#N
Rotational constants A, B, C (GHz): 4.03448, 1.11373, 0.87764
Dipole moment mu (Debye): 6.8575
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1228.572
Zero-point vibrational energy (Hartree): 0.10215
Internal energy at 0 K (Hartree): -432.926548
Internal energy at 298.15 K (Hartree): -432.918244
Enthalpy at 298.15 K (Hartree): -432.9173
Free energy at 298.15 K (Hartree): -432.961105
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1490.434903949
Atomization energy at 298.15 K (kcal/mol): -1497.6669451741
Atomization enthalpy at 298.15 K (kcal/mol): -1505.370873167
Atomization free energy at 298.15 K (kcal/mol): -1395.367917958