Molecule SMILES: c1cc(oc1)CC(=O)N
Rotational constants A, B, C (GHz): 4.24648, 1.02006, 0.8988
Dipole moment mu (Debye): 3.5202
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1263.8749
Zero-point vibrational energy (Hartree): 0.125077
Internal energy at 0 K (Hartree): -437.951552
Internal energy at 298.15 K (Hartree): -437.943239
Enthalpy at 298.15 K (Hartree): -437.942295
Free energy at 298.15 K (Hartree): -437.985822
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1666.65762891
Atomization energy at 298.15 K (kcal/mol): -1675.661755551
Atomization enthalpy at 298.15 K (kcal/mol): -1684.551675554
Atomization free energy at 298.15 K (kcal/mol): -1558.39977623