Molecule SMILES: CC(O)C1OC1C(C)O
Rotational constants A, B, C (GHz): 2.96842, 0.94842, 0.91831
Dipole moment mu (Debye): 2.0823
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1425.3946
Zero-point vibrational energy (Hartree): 0.179594
Internal energy at 0 K (Hartree): -461.34073
Internal energy at 298.15 K (Hartree): -461.330355
Enthalpy at 298.15 K (Hartree): -461.329411
Free energy at 298.15 K (Hartree): -461.376369
Heat capacity at 298.15 K (cal/mol K): 38.226
Atomization energy at 0 K (kcal/mol): -1922.1134052651
Atomization energy at 298.15 K (kcal/mol): -1934.266372068
Atomization enthalpy at 298.15 K (kcal/mol): -1946.121272096
Atomization free energy at 298.15 K (kcal/mol): -1781.339291223