Molecule SMILES: CC(C)(O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.47382, 1.28136, 1.12273
Dipole moment mu (Debye): 0.6988
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1203.8953
Zero-point vibrational energy (Hartree): 0.179721
Internal energy at 0 K (Hartree): -461.344226
Internal energy at 298.15 K (Hartree): -461.334181
Enthalpy at 298.15 K (Hartree): -461.333237
Free energy at 298.15 K (Hartree): -461.378577
Heat capacity at 298.15 K (cal/mol K): 38.451
Atomization energy at 0 K (kcal/mol): -1924.3071767291
Atomization energy at 298.15 K (kcal/mol): -1936.667221502
Atomization enthalpy at 298.15 K (kcal/mol): -1948.52212153
Atomization free energy at 298.15 K (kcal/mol): -1782.724831095