Molecule SMILES: CCc1ccc(o1)C#N
Rotational constants A, B, C (GHz): 3.68751, 1.02096, 0.83837
Dipole moment mu (Debye): 5.1526
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1350.0166
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -400.80447
Internal energy at 298.15 K (Hartree): -400.796173
Enthalpy at 298.15 K (Hartree): -400.795229
Free energy at 298.15 K (Hartree): -400.838142
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1711.038202935
Atomization energy at 298.15 K (kcal/mol): -1720.0529972291
Atomization enthalpy at 298.15 K (kcal/mol): -1728.942917232
Atomization free energy at 298.15 K (kcal/mol): -1602.6611235451