Molecule SMILES: CC(=O)OC
Rotational constants A, B, C (GHz): 10.20392, 4.16834, 3.07281
Dipole moment mu (Debye): 1.7569
Isotropic polarizability alpha (Bohr^3): 39.33
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 427.6606
Zero-point vibrational energy (Hartree): 0.089436
Internal energy at 0 K (Hartree): -268.32127
Internal energy at 298.15 K (Hartree): -268.315051
Enthalpy at 298.15 K (Hartree): -268.314106
Free energy at 298.15 K (Hartree): -268.351214
Heat capacity at 298.15 K (cal/mol K): 19.501
Atomization energy at 0 K (kcal/mol): -1035.488996422
Atomization energy at 298.15 K (kcal/mol): -1041.362480662
Atomization enthalpy at 298.15 K (kcal/mol): -1047.289303167
Atomization free energy at 298.15 K (kcal/mol): -968.018601233