Molecule SMILES: OC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 4.11001, 2.46044, 2.14314
Dipole moment mu (Debye): 0.88
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 666.4419
Zero-point vibrational energy (Hartree): 0.107802
Internal energy at 0 K (Hartree): -382.442301
Internal energy at 298.15 K (Hartree): -382.436761
Enthalpy at 298.15 K (Hartree): -382.435817
Free energy at 298.15 K (Hartree): -382.471542
Heat capacity at 298.15 K (cal/mol K): 23.234
Atomization energy at 0 K (kcal/mol): -1399.892885357
Atomization energy at 298.15 K (kcal/mol): -1408.8599889671
Atomization enthalpy at 298.15 K (kcal/mol): -1416.564544469
Atomization free energy at 298.15 K (kcal/mol): -1304.5999961261