Molecule SMILES: Cn1cc(nc1C#N)O
Rotational constants A, B, C (GHz): 3.17516, 1.30232, 0.92896
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1166.9495
Zero-point vibrational energy (Hartree): 0.102144
Internal energy at 0 K (Hartree): -432.920038
Internal energy at 298.15 K (Hartree): -432.911912
Enthalpy at 298.15 K (Hartree): -432.910967
Free energy at 298.15 K (Hartree): -432.953029
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1486.349820359
Atomization energy at 298.15 K (kcal/mol): -1493.693558186
Atomization enthalpy at 298.15 K (kcal/mol): -1501.3968586701
Atomization free energy at 298.15 K (kcal/mol): -1390.300155274