Molecule SMILES: CC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 5.31175, 1.93922, 1.44607
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 812.0644
Zero-point vibrational energy (Hartree): 0.098825
Internal energy at 0 K (Hartree): -381.634033
Internal energy at 298.15 K (Hartree): -381.62598
Enthalpy at 298.15 K (Hartree): -381.625036
Free energy at 298.15 K (Hartree): -381.66722
Heat capacity at 298.15 K (cal/mol K): 26.209
Atomization energy at 0 K (kcal/mol): -1287.37863913
Atomization energy at 298.15 K (kcal/mol): -1293.8790048611
Atomization enthalpy at 298.15 K (kcal/mol): -1300.991191867
Atomization free energy at 298.15 K (kcal/mol): -1203.432995146