Molecule SMILES: COc1cc(co1)C#N
Rotational constants A, B, C (GHz): 6.99279, 0.87923, 0.78492
Dipole moment mu (Debye): 5.5357
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1361.8137
Zero-point vibrational energy (Hartree): 0.100989
Internal energy at 0 K (Hartree): -436.717739
Internal energy at 298.15 K (Hartree): -436.709568
Enthalpy at 298.15 K (Hartree): -436.708624
Free energy at 298.15 K (Hartree): -436.751572
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1520.2804870071
Atomization energy at 298.15 K (kcal/mol): -1527.5966144381
Atomization enthalpy at 298.15 K (kcal/mol): -1535.300542431
Atomization free energy at 298.15 K (kcal/mol): -1425.1193746661