Molecule SMILES: c1cc(ccc(=O)c1)N
Rotational constants A, B, C (GHz): 3.46722, 1.25465, 0.92183
Dipole moment mu (Debye): 6.3052
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 1202.2495
Zero-point vibrational energy (Hartree): 0.126863
Internal energy at 0 K (Hartree): -400.799298
Internal energy at 298.15 K (Hartree): -400.791634
Enthalpy at 298.15 K (Hartree): -400.79069
Free energy at 298.15 K (Hartree): -400.831484
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1707.7927263871
Atomization energy at 298.15 K (kcal/mol): -1717.204733878
Atomization enthalpy at 298.15 K (kcal/mol): -1726.094653881
Atomization free energy at 298.15 K (kcal/mol): -1598.483168623