Molecule SMILES: CC(O)C1C2OC1C2O
Rotational constants A, B, C (GHz): 2.93009, 1.07271, 1.03823
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1260.8844
Zero-point vibrational energy (Hartree): 0.15717
Internal energy at 0 K (Hartree): -460.081113
Internal energy at 298.15 K (Hartree): -460.07208
Enthalpy at 298.15 K (Hartree): -460.071136
Free energy at 298.15 K (Hartree): -460.114862
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -1759.5440211261
Atomization energy at 298.15 K (kcal/mol): -1770.761999519
Atomization enthalpy at 298.15 K (kcal/mol): -1781.430907537
Atomization free energy at 298.15 K (kcal/mol): -1630.9548768461