Molecule SMILES: c1c(nc(=O)on1)C=O
Rotational constants A, B, C (GHz): 3.91779, 1.23486, 0.93892
Dipole moment mu (Debye): 2.8542
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.1474
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 1104.124
Zero-point vibrational energy (Hartree): 0.064557
Internal energy at 0 K (Hartree): -488.675631
Internal energy at 298.15 K (Hartree): -488.668411
Enthalpy at 298.15 K (Hartree): -488.667467
Free energy at 298.15 K (Hartree): -488.708366
Heat capacity at 298.15 K (cal/mol K): 25.078
Atomization energy at 0 K (kcal/mol): -1208.9199338421
Atomization energy at 298.15 K (kcal/mol): -1214.165909082
Atomization enthalpy at 298.15 K (kcal/mol): -1220.09084906
Atomization free energy at 298.15 K (kcal/mol): -1132.562128686