Molecule SMILES: COc1cnc(o1)C#N
Rotational constants A, B, C (GHz): 3.8596, 1.12138, 0.87376
Dipole moment mu (Debye): 5.5595
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1225.4715
Zero-point vibrational energy (Hartree): 0.089469
Internal energy at 0 K (Hartree): -452.770668
Internal energy at 298.15 K (Hartree): -452.762775
Enthalpy at 298.15 K (Hartree): -452.76183
Free energy at 298.15 K (Hartree): -452.803984
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1404.889739524
Atomization energy at 298.15 K (kcal/mol): -1411.491134204
Atomization enthalpy at 298.15 K (kcal/mol): -1418.601438683
Atomization free energy at 298.15 K (kcal/mol): -1315.7815789971