Molecule SMILES: C1C=CC=CC=C1C#N
Rotational constants A, B, C (GHz): 3.46597, 1.26182, 0.99776
Dipole moment mu (Debye): 4.452
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1154.0821
Zero-point vibrational energy (Hartree): 0.126757
Internal energy at 0 K (Hartree): -363.653087
Internal energy at 298.15 K (Hartree): -363.645656
Enthalpy at 298.15 K (Hartree): -363.644712
Free energy at 298.15 K (Hartree): -363.685007
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1752.719860751
Atomization energy at 298.15 K (kcal/mol): -1762.278705348
Atomization enthalpy at 298.15 K (kcal/mol): -1771.168625351
Atomization free energy at 298.15 K (kcal/mol): -1643.499409265