Molecule SMILES: C1C(=O)C(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.88782, 1.72726, 1.31999
Dipole moment mu (Debye): 2.3972
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1004.5466
Zero-point vibrational energy (Hartree): 0.08483
Internal energy at 0 K (Hartree): -493.696435
Internal energy at 298.15 K (Hartree): -493.687955
Enthalpy at 298.15 K (Hartree): -493.68701
Free energy at 298.15 K (Hartree): -493.730246
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1382.5071210031
Atomization energy at 298.15 K (kcal/mol): -1388.7401679
Atomization enthalpy at 298.15 K (kcal/mol): -1395.850472379
Atomization free energy at 298.15 K (kcal/mol): -1293.8137439251