Molecule SMILES: c1c(nc[nH]1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.50804, 1.06804, 0.86347
Dipole moment mu (Debye): 7.6128
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1218.7754
Zero-point vibrational energy (Hartree): 0.089976
Internal energy at 0 K (Hartree): -452.795899
Internal energy at 298.15 K (Hartree): -452.788273
Enthalpy at 298.15 K (Hartree): -452.787329
Free energy at 298.15 K (Hartree): -452.829126
Heat capacity at 298.15 K (cal/mol K): 26.689
Atomization energy at 0 K (kcal/mol): -1420.7224191031
Atomization energy at 298.15 K (kcal/mol): -1427.491358686
Atomization enthalpy at 298.15 K (kcal/mol): -1434.602290674
Atomization free energy at 298.15 K (kcal/mol): -1331.558410275