Molecule SMILES: c1cnc(cc1C#N)O
Rotational constants A, B, C (GHz): 3.69344, 1.20451, 0.9083
Dipole moment mu (Debye): 3.4085
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1164.6574
Zero-point vibrational energy (Hartree): 0.092016
Internal energy at 0 K (Hartree): -415.693583
Internal energy at 298.15 K (Hartree): -415.686648
Enthalpy at 298.15 K (Hartree): -415.685703
Free energy at 298.15 K (Hartree): -415.725125
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1493.1940610221
Atomization energy at 298.15 K (kcal/mol): -1500.397236833
Atomization enthalpy at 298.15 K (kcal/mol): -1507.507541312
Atomization free energy at 298.15 K (kcal/mol): -1403.228723201