Molecule SMILES: c1cc(=O)cncc1O
Rotational constants A, B, C (GHz): 3.52276, 1.29678, 0.94786
Dipole moment mu (Debye): 4.5448
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1137.5896
Zero-point vibrational energy (Hartree): 0.102022
Internal energy at 0 K (Hartree): -436.716218
Internal energy at 298.15 K (Hartree): -436.708869
Enthalpy at 298.15 K (Hartree): -436.707925
Free energy at 298.15 K (Hartree): -436.748642
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1519.3260458181
Atomization energy at 298.15 K (kcal/mol): -1527.1579856471
Atomization enthalpy at 298.15 K (kcal/mol): -1534.86191364
Atomization free energy at 298.15 K (kcal/mol): -1423.2807732961