Molecule SMILES: OC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 3.28282, 2.12171, 1.83977
Dipole moment mu (Debye): 3.9973
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 757.7269
Zero-point vibrational energy (Hartree): 0.108341
Internal energy at 0 K (Hartree): -419.697897
Internal energy at 298.15 K (Hartree): -419.691354
Enthalpy at 298.15 K (Hartree): -419.690409
Free energy at 298.15 K (Hartree): -419.728568
Heat capacity at 298.15 K (cal/mol K): 24.931
Atomization energy at 0 K (kcal/mol): -1423.6058229581
Atomization energy at 298.15 K (kcal/mol): -1431.942907532
Atomization enthalpy at 298.15 K (kcal/mol): -1439.646835525
Atomization free energy at 298.15 K (kcal/mol): -1328.9542479251