Molecule SMILES: c1c2c([nH]n1)oc(=O)o2
Rotational constants A, B, C (GHz): 5.5196, 1.37079, 1.09808
Dipole moment mu (Debye): 2.7423
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 964.5842
Zero-point vibrational energy (Hartree): 0.068611
Internal energy at 0 K (Hartree): -488.706636
Internal energy at 298.15 K (Hartree): -488.700579
Enthalpy at 298.15 K (Hartree): -488.699634
Free energy at 298.15 K (Hartree): -488.737236
Heat capacity at 298.15 K (cal/mol K): 22.906
Atomization energy at 0 K (kcal/mol): -1228.3758503871
Atomization energy at 298.15 K (kcal/mol): -1234.3516185941
Atomization enthalpy at 298.15 K (kcal/mol): -1240.2759310631
Atomization free energy at 298.15 K (kcal/mol): -1150.678313516