Molecule SMILES: c1cc(=O)[nH]ccc1=O
Rotational constants A, B, C (GHz): 3.4993, 1.30546, 0.95076
Dipole moment mu (Debye): 2.6941
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1131.4368
Zero-point vibrational energy (Hartree): 0.103606
Internal energy at 0 K (Hartree): -436.751414
Internal energy at 298.15 K (Hartree): -436.744241
Enthalpy at 298.15 K (Hartree): -436.743297
Free energy at 298.15 K (Hartree): -436.783511
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1541.4118525821
Atomization energy at 298.15 K (kcal/mol): -1549.354233995
Atomization enthalpy at 298.15 K (kcal/mol): -1557.058161988
Atomization free energy at 298.15 K (kcal/mol): -1445.161384617