Molecule SMILES: Cc1ccc(o1)NC=O
Rotational constants A, B, C (GHz): 5.37693, 0.95076, 0.81199
Dipole moment mu (Debye): 3.3
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1362.1452
Zero-point vibrational energy (Hartree): 0.124332
Internal energy at 0 K (Hartree): -437.948529
Internal energy at 298.15 K (Hartree): -437.940108
Enthalpy at 298.15 K (Hartree): -437.939164
Free energy at 298.15 K (Hartree): -437.982056
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1664.7606692031
Atomization energy at 298.15 K (kcal/mol): -1673.6970248721
Atomization enthalpy at 298.15 K (kcal/mol): -1682.5869448751
Atomization free energy at 298.15 K (kcal/mol): -1556.036577336