Molecule SMILES: COc1nc(co1)C#N
Rotational constants A, B, C (GHz): 6.92461, 0.91961, 0.81602
Dipole moment mu (Debye): 6.6239
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1306.4185
Zero-point vibrational energy (Hartree): 0.089683
Internal energy at 0 K (Hartree): -452.778262
Internal energy at 298.15 K (Hartree): -452.770398
Enthalpy at 298.15 K (Hartree): -452.769453
Free energy at 298.15 K (Hartree): -452.811323
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1409.65504287
Atomization energy at 298.15 K (kcal/mol): -1416.2746353111
Atomization enthalpy at 298.15 K (kcal/mol): -1423.38493979
Atomization free energy at 298.15 K (kcal/mol): -1320.3868675481