Molecule SMILES: CC(O)C1(O)COC1=O
Rotational constants A, B, C (GHz): 2.1354, 1.46011, 1.44279
Dipole moment mu (Debye): 2.253
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1044.0452
Zero-point vibrational energy (Hartree): 0.133467
Internal energy at 0 K (Hartree): -496.116551
Internal energy at 298.15 K (Hartree): -496.107164
Enthalpy at 298.15 K (Hartree): -496.10622
Free energy at 298.15 K (Hartree): -496.150677
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1645.4484522191
Atomization energy at 298.15 K (kcal/mol): -1654.666559429
Atomization enthalpy at 298.15 K (kcal/mol): -1664.149475437
Atomization free energy at 298.15 K (kcal/mol): -1530.210816932