Molecule SMILES: OC1C2COCC1C2O
Rotational constants A, B, C (GHz): 2.26352, 1.68717, 1.41772
Dipole moment mu (Debye): 2.4852
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1009.5551
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -460.137027
Internal energy at 298.15 K (Hartree): -460.128972
Enthalpy at 298.15 K (Hartree): -460.128028
Free energy at 298.15 K (Hartree): -460.169088
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1794.6305593521
Atomization energy at 298.15 K (kcal/mol): -1806.462241547
Atomization enthalpy at 298.15 K (kcal/mol): -1817.131149565
Atomization free energy at 298.15 K (kcal/mol): -1664.98217988