Molecule SMILES: CC(O)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.90514, 1.45281, 1.25767
Dipole moment mu (Debye): 2.6431
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1093.7683
Zero-point vibrational energy (Hartree): 0.196959
Internal energy at 0 K (Hartree): -387.339337
Internal energy at 298.15 K (Hartree): -387.328759
Enthalpy at 298.15 K (Hartree): -387.327815
Free energy at 298.15 K (Hartree): -387.373875
Heat capacity at 298.15 K (cal/mol K): 39.044
Atomization energy at 0 K (kcal/mol): -1961.4205690251
Atomization energy at 298.15 K (kcal/mol): -1974.334704245
Atomization enthalpy at 298.15 K (kcal/mol): -1986.783227787
Atomization free energy at 298.15 K (kcal/mol): -1815.967747879