Molecule SMILES: CC(=O)C(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.24449, 1.3509, 1.09257
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1223.106
Zero-point vibrational energy (Hartree): 0.177679
Internal energy at 0 K (Hartree): -461.391823
Internal energy at 298.15 K (Hartree): -461.380879
Enthalpy at 298.15 K (Hartree): -461.379935
Free energy at 298.15 K (Hartree): -461.42749
Heat capacity at 298.15 K (cal/mol K): 40.329
Atomization energy at 0 K (kcal/mol): -1954.1747226021
Atomization energy at 298.15 K (kcal/mol): -1965.970636784
Atomization enthalpy at 298.15 K (kcal/mol): -1977.825536812
Atomization free energy at 298.15 K (kcal/mol): -1813.418178812