Molecule SMILES: Cc1cc([nH]c1C)C#N
Rotational constants A, B, C (GHz): 3.53214, 1.0831, 0.83755
Dipole moment mu (Debye): 5.1305
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1341.6623
Zero-point vibrational energy (Hartree): 0.136336
Internal energy at 0 K (Hartree): -380.943925
Internal energy at 298.15 K (Hartree): -380.934714
Enthalpy at 298.15 K (Hartree): -380.93377
Free energy at 298.15 K (Hartree): -380.978746
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1786.276532035
Atomization energy at 298.15 K (kcal/mol): -1795.6063358471
Atomization enthalpy at 298.15 K (kcal/mol): -1805.089251855
Atomization free energy at 298.15 K (kcal/mol): -1671.8828963531