Molecule SMILES: c1coc2c1oc(=O)o2
Rotational constants A, B, C (GHz): 5.39006, 1.39334, 1.10714
Dipole moment mu (Debye): 4.1656
Isotropic polarizability alpha (Bohr^3): 57.14
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 963.0535
Zero-point vibrational energy (Hartree): 0.067141
Internal energy at 0 K (Hartree): -492.530952
Internal energy at 298.15 K (Hartree): -492.524815
Enthalpy at 298.15 K (Hartree): -492.523871
Free energy at 298.15 K (Hartree): -492.561896
Heat capacity at 298.15 K (cal/mol K): 23.039
Atomization energy at 0 K (kcal/mol): -1279.0076690701
Atomization energy at 298.15 K (kcal/mol): -1284.933864066
Atomization enthalpy at 298.15 K (kcal/mol): -1290.858804044
Atomization free energy at 298.15 K (kcal/mol): -1201.886185461