Molecule SMILES: C(C=O)C(=O)COC=O
Rotational constants A, B, C (GHz): 4.48583, 0.68313, 0.66225
Dipole moment mu (Debye): 3.8242
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1633.8448
Zero-point vibrational energy (Hartree): 0.108214
Internal energy at 0 K (Hartree): -494.934918
Internal energy at 298.15 K (Hartree): -494.925371
Enthalpy at 298.15 K (Hartree): -494.924426
Free energy at 298.15 K (Hartree): -494.971573
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1531.8147299361
Atomization energy at 298.15 K (kcal/mol): -1539.155330218
Atomization enthalpy at 298.15 K (kcal/mol): -1547.451626707
Atomization free energy at 298.15 K (kcal/mol): -1431.535026682