Molecule SMILES: OC1C2OCC(C=O)C12
Rotational constants A, B, C (GHz): 2.59002, 1.6567, 1.38332
Dipole moment mu (Debye): 3.549
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 973.9657
Zero-point vibrational energy (Hartree): 0.135842
Internal energy at 0 K (Hartree): -458.945751
Internal energy at 298.15 K (Hartree): -458.937964
Enthalpy at 298.15 K (Hartree): -458.93702
Free energy at 298.15 K (Hartree): -458.978203
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1674.9457677821
Atomization energy at 298.15 K (kcal/mol): -1685.1685169011
Atomization enthalpy at 298.15 K (kcal/mol): -1694.651432909
Atomization free energy at 298.15 K (kcal/mol): -1558.9137061011