Molecule SMILES: c1ccc(cc1)CC#N
Rotational constants A, B, C (GHz): 4.32278, 1.04687, 0.86015
Dipole moment mu (Debye): 3.8719
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1279.9184
Zero-point vibrational energy (Hartree): 0.126888
Internal energy at 0 K (Hartree): -363.69794
Internal energy at 298.15 K (Hartree): -363.690373
Enthalpy at 298.15 K (Hartree): -363.689428
Free energy at 298.15 K (Hartree): -363.731488
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1780.865521928
Atomization energy at 298.15 K (kcal/mol): -1790.3390253011
Atomization enthalpy at 298.15 K (kcal/mol): -1799.228317795
Atomization free energy at 298.15 K (kcal/mol): -1672.666655094