Molecule SMILES: CC(=O)OCC=O
Rotational constants A, B, C (GHz): 7.79293, 1.27363, 1.17628
Dipole moment mu (Debye): 2.8437
Isotropic polarizability alpha (Bohr^3): 52.07
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 965.2519
Zero-point vibrational energy (Hartree): 0.098284
Internal energy at 0 K (Hartree): -381.63248
Internal energy at 298.15 K (Hartree): -381.624442
Enthalpy at 298.15 K (Hartree): -381.623498
Free energy at 298.15 K (Hartree): -381.666952
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1286.404117653
Atomization energy at 298.15 K (kcal/mol): -1292.913896019
Atomization enthalpy at 298.15 K (kcal/mol): -1300.026083025
Atomization free energy at 298.15 K (kcal/mol): -1203.264822734