Molecule SMILES: CNc1ccoc1C#N
Rotational constants A, B, C (GHz): 2.25721, 1.54745, 0.92634
Dipole moment mu (Debye): 5.5462
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1197.9668
Zero-point vibrational energy (Hartree): 0.113747
Internal energy at 0 K (Hartree): -416.842899
Internal energy at 298.15 K (Hartree): -416.83458
Enthalpy at 298.15 K (Hartree): -416.833636
Free energy at 298.15 K (Hartree): -416.876301
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1586.548574952
Atomization energy at 298.15 K (kcal/mol): -1594.660383795
Atomization enthalpy at 298.15 K (kcal/mol): -1602.957307793
Atomization free energy at 298.15 K (kcal/mol): -1484.379442099