Molecule SMILES: Cc1cc([nH]c1C#N)C
Rotational constants A, B, C (GHz): 2.79149, 1.2699, 0.88241
Dipole moment mu (Debye): 4.8411
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1290.828
Zero-point vibrational energy (Hartree): 0.13634
Internal energy at 0 K (Hartree): -380.946236
Internal energy at 298.15 K (Hartree): -380.937053
Enthalpy at 298.15 K (Hartree): -380.936108
Free energy at 298.15 K (Hartree): -380.980676
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1787.7267053341
Atomization energy at 298.15 K (kcal/mol): -1797.0740793981
Atomization enthalpy at 298.15 K (kcal/mol): -1806.556367897
Atomization free energy at 298.15 K (kcal/mol): -1673.0939887231