Molecule SMILES: c1c(oc(=O)o1)OC=O
Rotational constants A, B, C (GHz): 5.87489, 0.89289, 0.80863
Dipole moment mu (Debye): 3.1581
Isotropic polarizability alpha (Bohr^3): 54.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1279.6534
Zero-point vibrational energy (Hartree): 0.064332
Internal energy at 0 K (Hartree): -529.688787
Internal energy at 298.15 K (Hartree): -529.681442
Enthalpy at 298.15 K (Hartree): -529.680498
Free energy at 298.15 K (Hartree): -529.722157
Heat capacity at 298.15 K (cal/mol K): 25.246
Atomization energy at 0 K (kcal/mol): -1241.3746993221
Atomization energy at 298.15 K (kcal/mol): -1246.542235937
Atomization enthalpy at 298.15 K (kcal/mol): -1252.467175915
Atomization free energy at 298.15 K (kcal/mol): -1165.5195288751