Molecule SMILES: Cc1ccc([nH]1)CC#N
Rotational constants A, B, C (GHz): 3.37368, 1.05274, 0.83605
Dipole moment mu (Debye): 2.6755
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1352.3404
Zero-point vibrational energy (Hartree): 0.136842
Internal energy at 0 K (Hartree): -380.933287
Internal energy at 298.15 K (Hartree): -380.924508
Enthalpy at 298.15 K (Hartree): -380.923564
Free energy at 298.15 K (Hartree): -380.967769
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1779.6010912931
Atomization energy at 298.15 K (kcal/mol): -1789.2019789931
Atomization enthalpy at 298.15 K (kcal/mol): -1798.684895001
Atomization free energy at 298.15 K (kcal/mol): -1664.99473006