Molecule SMILES: CC(=O)C(=O)OCC=O
Rotational constants A, B, C (GHz): 4.1474, 0.842, 0.74951
Dipole moment mu (Debye): 1.586
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1464.8878
Zero-point vibrational energy (Hartree): 0.107803
Internal energy at 0 K (Hartree): -494.944292
Internal energy at 298.15 K (Hartree): -494.934488
Enthalpy at 298.15 K (Hartree): -494.933544
Free energy at 298.15 K (Hartree): -494.981128
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1537.6969993021
Atomization energy at 298.15 K (kcal/mol): -1544.876329771
Atomization enthalpy at 298.15 K (kcal/mol): -1553.173253769
Atomization free energy at 298.15 K (kcal/mol): -1437.5308751771