Molecule SMILES: Cc1cc(nc(=O)o1)O
Rotational constants A, B, C (GHz): 2.11857, 1.82066, 0.98514
Dipole moment mu (Debye): 4.8668
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1118.6174
Zero-point vibrational energy (Hartree): 0.101009
Internal energy at 0 K (Hartree): -473.909825
Internal energy at 298.15 K (Hartree): -473.902122
Enthalpy at 298.15 K (Hartree): -473.901177
Free energy at 298.15 K (Hartree): -473.942317
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1504.1403280181
Atomization energy at 298.15 K (kcal/mol): -1511.749502152
Atomization enthalpy at 298.15 K (kcal/mol): -1519.4528026361
Atomization free energy at 298.15 K (kcal/mol): -1407.8817024361