Molecule SMILES: c1cc([nH]c1)CCC#N
Rotational constants A, B, C (GHz): 6.41367, 0.71905, 0.68074
Dipole moment mu (Debye): 3.7647
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1590.8871
Zero-point vibrational energy (Hartree): 0.137837
Internal energy at 0 K (Hartree): -380.927444
Internal energy at 298.15 K (Hartree): -380.919003
Enthalpy at 298.15 K (Hartree): -380.918059
Free energy at 298.15 K (Hartree): -380.961829
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1775.934556206
Atomization energy at 298.15 K (kcal/mol): -1785.747541948
Atomization enthalpy at 298.15 K (kcal/mol): -1795.230457956
Atomization free energy at 298.15 K (kcal/mol): -1661.2673266001