Molecule SMILES: C(C=O)OC(C=O)C=O
Rotational constants A, B, C (GHz): 3.19711, 0.81172, 0.67413
Dipole moment mu (Debye): 1.8236
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1554.5951
Zero-point vibrational energy (Hartree): 0.106429
Internal energy at 0 K (Hartree): -494.89721
Internal energy at 298.15 K (Hartree): -494.887315
Enthalpy at 298.15 K (Hartree): -494.886371
Free energy at 298.15 K (Hartree): -494.934084
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1508.1526205641
Atomization energy at 298.15 K (kcal/mol): -1515.274847714
Atomization enthalpy at 298.15 K (kcal/mol): -1523.571771712
Atomization free energy at 298.15 K (kcal/mol): -1408.0103417811