Molecule SMILES: c1c[nH]c2c1oc(=O)o2
Rotational constants A, B, C (GHz): 5.3214, 1.37551, 1.09299
Dipole moment mu (Debye): 5.2811
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 987.4303
Zero-point vibrational energy (Hartree): 0.079524
Internal energy at 0 K (Hartree): -472.669932
Internal energy at 298.15 K (Hartree): -472.663365
Enthalpy at 298.15 K (Hartree): -472.662421
Free energy at 298.15 K (Hartree): -472.701566
Heat capacity at 298.15 K (cal/mol K): 24.632
Atomization energy at 0 K (kcal/mol): -1353.9479313951
Atomization energy at 298.15 K (kcal/mol): -1360.492850265
Atomization enthalpy at 298.15 K (kcal/mol): -1367.010786248
Atomization free energy at 298.15 K (kcal/mol): -1270.521864863