Molecule SMILES: CC(=O)C1OC11COC1
Rotational constants A, B, C (GHz): 3.33149, 1.04674, 1.01723
Dipole moment mu (Debye): 1.2378
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1233.1522
Zero-point vibrational energy (Hartree): 0.132876
Internal energy at 0 K (Hartree): -458.931921
Internal energy at 298.15 K (Hartree): -458.922939
Enthalpy at 298.15 K (Hartree): -458.921995
Free energy at 298.15 K (Hartree): -458.966904
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1666.2673183121
Atomization energy at 298.15 K (kcal/mol): -1675.740194176
Atomization enthalpy at 298.15 K (kcal/mol): -1685.223110184
Atomization free energy at 298.15 K (kcal/mol): -1551.82348191