Molecule SMILES: CC(O)(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 1.95151, 1.55766, 1.40795
Dipole moment mu (Debye): 1.0426
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 1030.9453
Zero-point vibrational energy (Hartree): 0.107203
Internal energy at 0 K (Hartree): -494.918024
Internal energy at 298.15 K (Hartree): -494.908244
Enthalpy at 298.15 K (Hartree): -494.9073
Free energy at 298.15 K (Hartree): -494.953183
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1521.2135928901
Atomization energy at 298.15 K (kcal/mol): -1528.4079835751
Atomization enthalpy at 298.15 K (kcal/mol): -1536.7049075731
Atomization free energy at 298.15 K (kcal/mol): -1419.995136172