Molecule SMILES: CC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.27825, 1.80477, 1.36742
Dipole moment mu (Debye): 2.0674
Isotropic polarizability alpha (Bohr^3): 51.44
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 832.1298
Zero-point vibrational energy (Hartree): 0.098264
Internal energy at 0 K (Hartree): -381.616883
Internal energy at 298.15 K (Hartree): -381.60888
Enthalpy at 298.15 K (Hartree): -381.607936
Free energy at 298.15 K (Hartree): -381.649846
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1276.61685978
Atomization energy at 298.15 K (kcal/mol): -1283.148600961
Atomization enthalpy at 298.15 K (kcal/mol): -1290.260787967
Atomization free energy at 298.15 K (kcal/mol): -1192.53065378