Molecule SMILES: c1c(nc([nH]1)C=O)C=O
Rotational constants A, B, C (GHz): 3.64204, 1.06547, 0.82432
Dipole moment mu (Debye): 8.0482
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1272.6399
Zero-point vibrational energy (Hartree): 0.089479
Internal energy at 0 K (Hartree): -452.79705
Internal energy at 298.15 K (Hartree): -452.789476
Enthalpy at 298.15 K (Hartree): -452.788531
Free energy at 298.15 K (Hartree): -452.829734
Heat capacity at 298.15 K (cal/mol K): 26.767
Atomization energy at 0 K (kcal/mol): -1421.4446819621
Atomization energy at 298.15 K (kcal/mol): -1428.246252013
Atomization enthalpy at 298.15 K (kcal/mol): -1435.356556492
Atomization free energy at 298.15 K (kcal/mol): -1331.939935747