Molecule SMILES: c1c2c(oc(=O)o2)on1
Rotational constants A, B, C (GHz): 5.52208, 1.38533, 1.1075
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 54.14
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 944.7876
Zero-point vibrational energy (Hartree): 0.055234
Internal energy at 0 K (Hartree): -508.551832
Internal energy at 298.15 K (Hartree): -508.545976
Enthalpy at 298.15 K (Hartree): -508.545032
Free energy at 298.15 K (Hartree): -508.582329
Heat capacity at 298.15 K (cal/mol K): 21.931
Atomization energy at 0 K (kcal/mol): -1143.5058856461
Atomization energy at 298.15 K (kcal/mol): -1148.719230418
Atomization enthalpy at 298.15 K (kcal/mol): -1154.051174391
Atomization free energy at 298.15 K (kcal/mol): -1072.481279481