Molecule SMILES: Cc1ccc(o1)C#N
Rotational constants A, B, C (GHz): 5.87172, 1.39196, 1.13315
Dipole moment mu (Debye): 5.1787
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 988.202
Zero-point vibrational energy (Hartree): 0.096213
Internal energy at 0 K (Hartree): -361.516351
Internal energy at 298.15 K (Hartree): -361.50932
Enthalpy at 298.15 K (Hartree): -361.508376
Free energy at 298.15 K (Hartree): -361.547821
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1434.431608226
Atomization energy at 298.15 K (kcal/mol): -1441.5745431731
Atomization enthalpy at 298.15 K (kcal/mol): -1448.68610267
Atomization free energy at 298.15 K (kcal/mol): -1347.1708341951