Molecule SMILES: c1c[nH]ccc(=O)c1=O
Rotational constants A, B, C (GHz): 2.66789, 1.66833, 1.02645
Dipole moment mu (Debye): 8.4922
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1066.397
Zero-point vibrational energy (Hartree): 0.103478
Internal energy at 0 K (Hartree): -436.730853
Internal energy at 298.15 K (Hartree): -436.723579
Enthalpy at 298.15 K (Hartree): -436.722635
Free energy at 298.15 K (Hartree): -436.763272
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1528.5096400331
Atomization energy at 298.15 K (kcal/mol): -1536.388643037
Atomization enthalpy at 298.15 K (kcal/mol): -1544.09257103
Atomization free energy at 298.15 K (kcal/mol): -1432.461229966