Molecule SMILES: c1cc(oc1)NCC#N
Rotational constants A, B, C (GHz): 7.1123, 0.77805, 0.71498
Dipole moment mu (Debye): 3.5175
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1481.6733
Zero-point vibrational energy (Hartree): 0.113666
Internal energy at 0 K (Hartree): -416.832225
Internal energy at 298.15 K (Hartree): -416.824099
Enthalpy at 298.15 K (Hartree): -416.823155
Free energy at 298.15 K (Hartree): -416.86642
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1579.850543886
Atomization energy at 298.15 K (kcal/mol): -1588.083461966
Atomization enthalpy at 298.15 K (kcal/mol): -1596.380385964
Atomization free energy at 298.15 K (kcal/mol): -1478.17902567