Molecule SMILES: c1c(nno1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.54695, 1.05713, 0.85772
Dipole moment mu (Debye): 2.4621
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.1182
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1191.0854
Zero-point vibrational energy (Hartree): 0.06348
Internal energy at 0 K (Hartree): -488.662447
Internal energy at 298.15 K (Hartree): -488.654797
Enthalpy at 298.15 K (Hartree): -488.653853
Free energy at 298.15 K (Hartree): -488.695751
Heat capacity at 298.15 K (cal/mol K): 25.825
Atomization energy at 0 K (kcal/mol): -1200.6468551861
Atomization energy at 298.15 K (kcal/mol): -1205.623001556
Atomization enthalpy at 298.15 K (kcal/mol): -1211.547941534
Atomization free energy at 298.15 K (kcal/mol): -1124.6461026511