Molecule SMILES: Cc1ccc([nH]1)NC=O
Rotational constants A, B, C (GHz): 5.39134, 0.91909, 0.78909
Dipole moment mu (Debye): 5.1947
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1408.5703
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -418.072288
Internal energy at 298.15 K (Hartree): -418.063288
Enthalpy at 298.15 K (Hartree): -418.062344
Free energy at 298.15 K (Hartree): -418.106834
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1730.1496170391
Atomization energy at 298.15 K (kcal/mol): -1739.6111977411
Atomization enthalpy at 298.15 K (kcal/mol): -1749.094113749
Atomization free energy at 298.15 K (kcal/mol): -1615.32739271