Molecule SMILES: c1nc(c(o1)C=O)C=O
Rotational constants A, B, C (GHz): 2.8423, 1.34367, 0.91236
Dipole moment mu (Debye): 1.2178
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.1091
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1145.1193
Zero-point vibrational energy (Hartree): 0.077093
Internal energy at 0 K (Hartree): -472.663561
Internal energy at 298.15 K (Hartree): -472.656129
Enthalpy at 298.15 K (Hartree): -472.655185
Free energy at 298.15 K (Hartree): -472.696214
Heat capacity at 298.15 K (cal/mol K): 25.563
Atomization energy at 0 K (kcal/mol): -1349.9500715561
Atomization energy at 298.15 K (kcal/mol): -1355.9521951411
Atomization enthalpy at 298.15 K (kcal/mol): -1362.4701311241
Atomization free energy at 298.15 K (kcal/mol): -1267.163436695