Molecule SMILES: c1cc(nc(c1)O)C#N
Rotational constants A, B, C (GHz): 3.40012, 1.28635, 0.93327
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1142.4131
Zero-point vibrational energy (Hartree): 0.091928
Internal energy at 0 K (Hartree): -415.693467
Internal energy at 298.15 K (Hartree): -415.686543
Enthalpy at 298.15 K (Hartree): -415.685599
Free energy at 298.15 K (Hartree): -415.724985
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1493.121269978
Atomization energy at 298.15 K (kcal/mol): -1500.331348388
Atomization enthalpy at 298.15 K (kcal/mol): -1507.442280376
Atomization free energy at 298.15 K (kcal/mol): -1403.140871941