Molecule SMILES: c1ccc(cc1)C#N
Rotational constants A, B, C (GHz): 5.67925, 1.54914, 1.21714
Dipole moment mu (Debye): 4.5511
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 914.1929
Zero-point vibrational energy (Hartree): 0.099
Internal energy at 0 K (Hartree): -324.413217
Internal energy at 298.15 K (Hartree): -324.407127
Enthalpy at 298.15 K (Hartree): -324.406183
Free energy at 298.15 K (Hartree): -324.443468
Heat capacity at 298.15 K (cal/mol K): 23.188
Atomization energy at 0 K (kcal/mol): -1506.389947783
Atomization energy at 298.15 K (kcal/mol): -1514.123996208
Atomization enthalpy at 298.15 K (kcal/mol): -1521.235555705
Atomization free energy at 298.15 K (kcal/mol): -1418.620263953