Molecule SMILES: CC(C)(C(=O)CC=O)O
Rotational constants A, B, C (GHz): 3.08736, 0.91136, 0.84739
Dipole moment mu (Debye): 4.5896
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1435.4863
Zero-point vibrational energy (Hartree): 0.153324
Internal energy at 0 K (Hartree): -460.192185
Internal energy at 298.15 K (Hartree): -460.181298
Enthalpy at 298.15 K (Hartree): -460.180354
Free energy at 298.15 K (Hartree): -460.22964
Heat capacity at 298.15 K (cal/mol K): 38.048
Atomization energy at 0 K (kcal/mol): -1829.2427007741
Atomization energy at 298.15 K (kcal/mol): -1839.297277481
Atomization enthalpy at 298.15 K (kcal/mol): -1849.966185499
Atomization free energy at 298.15 K (kcal/mol): -1702.9791048481