Molecule SMILES: C(C=O)C(=O)OCC=O
Rotational constants A, B, C (GHz): 4.08976, 0.65891, 0.62574
Dipole moment mu (Debye): 2.205
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1716.7798
Zero-point vibrational energy (Hartree): 0.107787
Internal energy at 0 K (Hartree): -494.9404
Internal energy at 298.15 K (Hartree): -494.930614
Enthalpy at 298.15 K (Hartree): -494.92967
Free energy at 298.15 K (Hartree): -494.979333
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1535.2547342741
Atomization energy at 298.15 K (kcal/mol): -1542.445359905
Atomization enthalpy at 298.15 K (kcal/mol): -1550.742283903
Atomization free energy at 298.15 K (kcal/mol): -1436.4044965221