Molecule SMILES: c1c(nc(o1)C=O)C=O
Rotational constants A, B, C (GHz): 5.43644, 0.94672, 0.80631
Dipole moment mu (Debye): 2.9842
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1282.8951
Zero-point vibrational energy (Hartree): 0.076962
Internal energy at 0 K (Hartree): -472.664437
Internal energy at 298.15 K (Hartree): -472.657014
Enthalpy at 298.15 K (Hartree): -472.65607
Free energy at 298.15 K (Hartree): -472.697075
Heat capacity at 298.15 K (cal/mol K): 25.611
Atomization energy at 0 K (kcal/mol): -1350.4997694401
Atomization energy at 298.15 K (kcal/mol): -1356.507540606
Atomization enthalpy at 298.15 K (kcal/mol): -1363.025476589
Atomization free energy at 298.15 K (kcal/mol): -1267.703721944