Molecule SMILES: CC(C)C(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.39374, 1.20639, 1.01251
Dipole moment mu (Debye): 0.3352
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1324.1963
Zero-point vibrational energy (Hartree): 0.202771
Internal energy at 0 K (Hartree): -425.413214
Internal energy at 298.15 K (Hartree): -425.402367
Enthalpy at 298.15 K (Hartree): -425.401422
Free energy at 298.15 K (Hartree): -425.448788
Heat capacity at 298.15 K (cal/mol K): 40.644
Atomization energy at 0 K (kcal/mol): -2103.9310004701
Atomization energy at 298.15 K (kcal/mol): -2117.5655160221
Atomization enthalpy at 298.15 K (kcal/mol): -2130.6057805511
Atomization free energy at 298.15 K (kcal/mol): -1950.001160243