Molecule SMILES: CCc1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 4.49343, 0.88594, 0.77947
Dipole moment mu (Debye): 4.5947
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1451.4223
Zero-point vibrational energy (Hartree): 0.1376
Internal energy at 0 K (Hartree): -380.935881
Internal energy at 298.15 K (Hartree): -380.927278
Enthalpy at 298.15 K (Hartree): -380.926333
Free energy at 298.15 K (Hartree): -380.970099
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1781.228849639
Atomization energy at 298.15 K (kcal/mol): -1790.9401789231
Atomization enthalpy at 298.15 K (kcal/mol): -1800.422467422
Atomization free energy at 298.15 K (kcal/mol): -1666.45682603