Molecule SMILES: OC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.84574, 1.89716, 1.43178
Dipole moment mu (Debye): 2.8128
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 832.1889
Zero-point vibrational energy (Hartree): 0.106904
Internal energy at 0 K (Hartree): -419.673806
Internal energy at 298.15 K (Hartree): -419.666967
Enthalpy at 298.15 K (Hartree): -419.666022
Free energy at 298.15 K (Hartree): -419.704869
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1408.4885036391
Atomization energy at 298.15 K (kcal/mol): -1416.639845549
Atomization enthalpy at 298.15 K (kcal/mol): -1424.343773542
Atomization free energy at 298.15 K (kcal/mol): -1314.082912134