Molecule SMILES: C1C=CC=CC(=C1)C#N
Rotational constants A, B, C (GHz): 3.47525, 1.24253, 0.9891
Dipole moment mu (Debye): 4.6843
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1165.6797
Zero-point vibrational energy (Hartree): 0.126565
Internal energy at 0 K (Hartree): -363.650203
Internal energy at 298.15 K (Hartree): -363.642732
Enthalpy at 298.15 K (Hartree): -363.641787
Free energy at 298.15 K (Hartree): -363.682081
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1750.910124795
Atomization energy at 298.15 K (kcal/mol): -1760.4438690321
Atomization enthalpy at 298.15 K (kcal/mol): -1769.333161526
Atomization free energy at 298.15 K (kcal/mol): -1641.663317931