Molecule SMILES: c1nc(=O)c(no1)C=O
Rotational constants A, B, C (GHz): 2.86981, 1.59388, 1.02474
Dipole moment mu (Debye): 2.6681
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.1211
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1025.1228
Zero-point vibrational energy (Hartree): 0.064792
Internal energy at 0 K (Hartree): -488.668374
Internal energy at 298.15 K (Hartree): -488.66108
Enthalpy at 298.15 K (Hartree): -488.660135
Free energy at 298.15 K (Hartree): -488.701448
Heat capacity at 298.15 K (cal/mol K): 25.026
Atomization energy at 0 K (kcal/mol): -1204.366101029
Atomization energy at 298.15 K (kcal/mol): -1209.565640603
Atomization enthalpy at 298.15 K (kcal/mol): -1215.4899530721
Atomization free energy at 298.15 K (kcal/mol): -1128.221021424