Molecule SMILES: C1C(C(=O)O1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.91652, 1.70908, 1.2924
Dipole moment mu (Debye): 3.4518
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1006.5635
Zero-point vibrational energy (Hartree): 0.086456
Internal energy at 0 K (Hartree): -493.727716
Internal energy at 298.15 K (Hartree): -493.719371
Enthalpy at 298.15 K (Hartree): -493.718427
Free energy at 298.15 K (Hartree): -493.761586
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1402.1362300321
Atomization energy at 298.15 K (kcal/mol): -1408.453990644
Atomization enthalpy at 298.15 K (kcal/mol): -1415.564922632
Atomization free energy at 298.15 K (kcal/mol): -1313.479875985