Molecule SMILES: c1cc([nH]c1)NC=O
Rotational constants A, B, C (GHz): 5.82977, 1.43658, 1.15257
Dipole moment mu (Debye): 5.0817
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 965.7687
Zero-point vibrational energy (Hartree): 0.108947
Internal energy at 0 K (Hartree): -378.77639
Internal energy at 298.15 K (Hartree): -378.769163
Enthalpy at 298.15 K (Hartree): -378.768218
Free energy at 298.15 K (Hartree): -378.808614
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1448.661629819
Atomization energy at 298.15 K (kcal/mol): -1456.569498237
Atomization enthalpy at 298.15 K (kcal/mol): -1464.27342623
Atomization free energy at 298.15 K (kcal/mol): -1354.880409769