Molecule SMILES: CC(C)(O)C(O)CC=O
Rotational constants A, B, C (GHz): 2.87989, 0.91602, 0.8257
Dipole moment mu (Debye): 4.6466
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1471.3531
Zero-point vibrational energy (Hartree): 0.178043
Internal energy at 0 K (Hartree): -461.376369
Internal energy at 298.15 K (Hartree): -461.365465
Enthalpy at 298.15 K (Hartree): -461.364521
Free energy at 298.15 K (Hartree): -461.41241
Heat capacity at 298.15 K (cal/mol K): 39.825
Atomization energy at 0 K (kcal/mol): -1944.4771985161
Atomization energy at 298.15 K (kcal/mol): -1956.298213058
Atomization enthalpy at 298.15 K (kcal/mol): -1968.153113086
Atomization free energy at 298.15 K (kcal/mol): -1803.9553430921