Molecule SMILES: C1CC=CC=C(C1)C#N
Rotational constants A, B, C (GHz): 3.41523, 1.1492, 0.89108
Dipole moment mu (Debye): 5.0589
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1276.6026
Zero-point vibrational energy (Hartree): 0.150196
Internal energy at 0 K (Hartree): -364.852486
Internal energy at 298.15 K (Hartree): -364.844432
Enthalpy at 298.15 K (Hartree): -364.843488
Free energy at 298.15 K (Hartree): -364.885635
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1877.501907928
Atomization energy at 298.15 K (kcal/mol): -1888.446919906
Atomization enthalpy at 298.15 K (kcal/mol): -1898.522831919
Atomization free energy at 298.15 K (kcal/mol): -1755.681703231