Molecule SMILES: Cc1cc(c([nH]1)C)C#N
Rotational constants A, B, C (GHz): 2.99793, 1.21623, 0.87466
Dipole moment mu (Debye): 6.5879
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1298.266
Zero-point vibrational energy (Hartree): 0.136605
Internal energy at 0 K (Hartree): -380.94911
Internal energy at 298.15 K (Hartree): -380.940076
Enthalpy at 298.15 K (Hartree): -380.939132
Free energy at 298.15 K (Hartree): -380.983035
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1789.5301662001
Atomization energy at 298.15 K (kcal/mol): -1798.971039105
Atomization enthalpy at 298.15 K (kcal/mol): -1808.453955113
Atomization free energy at 298.15 K (kcal/mol): -1674.574282454