Molecule SMILES: CC(C=O)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.7271, 1.06245, 0.92523
Dipole moment mu (Debye): 4.3756
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1339.9412
Zero-point vibrational energy (Hartree): 0.178122
Internal energy at 0 K (Hartree): -461.369491
Internal energy at 298.15 K (Hartree): -461.358352
Enthalpy at 298.15 K (Hartree): -461.357407
Free energy at 298.15 K (Hartree): -461.405854
Heat capacity at 298.15 K (cal/mol K): 40.042
Atomization energy at 0 K (kcal/mol): -1940.1611916141
Atomization energy at 298.15 K (kcal/mol): -1951.8347415411
Atomization enthalpy at 298.15 K (kcal/mol): -1963.68901406
Atomization free energy at 298.15 K (kcal/mol): -1799.8413940881