Molecule SMILES: CNc1cc(co1)C#N
Rotational constants A, B, C (GHz): 6.69553, 0.86232, 0.77451
Dipole moment mu (Debye): 5.8425
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1402.4459
Zero-point vibrational energy (Hartree): 0.113551
Internal energy at 0 K (Hartree): -416.845201
Internal energy at 298.15 K (Hartree): -416.83681
Enthalpy at 298.15 K (Hartree): -416.835866
Free energy at 298.15 K (Hartree): -416.878848
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1587.99310067
Atomization energy at 298.15 K (kcal/mol): -1596.0597288651
Atomization enthalpy at 298.15 K (kcal/mol): -1604.356652863
Atomization free energy at 298.15 K (kcal/mol): -1485.977707522