Molecule SMILES: c1cc(oc1)CCC#N
Rotational constants A, B, C (GHz): 6.63246, 0.73863, 0.69251
Dipole moment mu (Debye): 4.2356
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1547.6739
Zero-point vibrational energy (Hartree): 0.125376
Internal energy at 0 K (Hartree): -400.797414
Internal energy at 298.15 K (Hartree): -400.789279
Enthalpy at 298.15 K (Hartree): -400.788335
Free energy at 298.15 K (Hartree): -400.831415
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1706.610499431
Atomization energy at 298.15 K (kcal/mol): -1715.7269501831
Atomization enthalpy at 298.15 K (kcal/mol): -1724.616870186
Atomization free energy at 298.15 K (kcal/mol): -1598.439870502