Molecule SMILES: c1cc(=O)c(=O)onc1
Rotational constants A, B, C (GHz): 2.53959, 1.83853, 1.16726
Dipole moment mu (Debye): 5.6691
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.115
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 968.9693
Zero-point vibrational energy (Hartree): 0.076277
Internal energy at 0 K (Hartree): -472.601837
Internal energy at 298.15 K (Hartree): -472.594464
Enthalpy at 298.15 K (Hartree): -472.59352
Free energy at 298.15 K (Hartree): -472.634637
Heat capacity at 298.15 K (cal/mol K): 26.272
Atomization energy at 0 K (kcal/mol): -1311.21770604
Atomization energy at 298.15 K (kcal/mol): -1317.256852656
Atomization enthalpy at 298.15 K (kcal/mol): -1323.774788639
Atomization free energy at 298.15 K (kcal/mol): -1228.5233150021