Molecule SMILES: CC(=O)C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.25668, 1.36522, 1.26118
Dipole moment mu (Debye): 2.1118
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1058.3271
Zero-point vibrational energy (Hartree): 0.134034
Internal energy at 0 K (Hartree): -458.948753
Internal energy at 298.15 K (Hartree): -458.940399
Enthalpy at 298.15 K (Hartree): -458.939455
Free energy at 298.15 K (Hartree): -458.982551
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1676.8295498001
Atomization energy at 298.15 K (kcal/mol): -1686.6965013161
Atomization enthalpy at 298.15 K (kcal/mol): -1696.1794173241
Atomization free energy at 298.15 K (kcal/mol): -1561.642115233