Molecule SMILES: c1ccc(cc1)NC=O
Rotational constants A, B, C (GHz): 4.24135, 1.11925, 0.88556
Dipole moment mu (Debye): 3.2721
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1243.0896
Zero-point vibrational energy (Hartree): 0.127374
Internal energy at 0 K (Hartree): -400.845051
Internal energy at 298.15 K (Hartree): -400.837687
Enthalpy at 298.15 K (Hartree): -400.836743
Free energy at 298.15 K (Hartree): -400.877342
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1736.503145664
Atomization energy at 298.15 K (kcal/mol): -1746.1034058551
Atomization enthalpy at 298.15 K (kcal/mol): -1754.993325858
Atomization free energy at 298.15 K (kcal/mol): -1627.259476345