Molecule SMILES: O=C1OCCC2OC12
Rotational constants A, B, C (GHz): 3.29218, 2.39125, 1.53854
Dipole moment mu (Debye): 4.852
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 788.8837
Zero-point vibrational energy (Hartree): 0.108516
Internal energy at 0 K (Hartree): -419.688731
Internal energy at 298.15 K (Hartree): -419.682311
Enthalpy at 298.15 K (Hartree): -419.681367
Free energy at 298.15 K (Hartree): -419.719559
Heat capacity at 298.15 K (cal/mol K): 23.978
Atomization energy at 0 K (kcal/mol): -1417.8540754641
Atomization energy at 298.15 K (kcal/mol): -1426.268343645
Atomization enthalpy at 298.15 K (kcal/mol): -1433.972899147
Atomization free energy at 298.15 K (kcal/mol): -1323.301019344