Molecule SMILES: COCC1CCOCO1
Rotational constants A, B, C (GHz): 4.25218, 0.84878, 0.74287
Dipole moment mu (Debye): 1.4698
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1555.8135
Zero-point vibrational energy (Hartree): 0.183037
Internal energy at 0 K (Hartree): -461.352733
Internal energy at 298.15 K (Hartree): -461.343623
Enthalpy at 298.15 K (Hartree): -461.342679
Free energy at 298.15 K (Hartree): -461.387199
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1929.6453957921
Atomization energy at 298.15 K (kcal/mol): -1942.5921614801
Atomization enthalpy at 298.15 K (kcal/mol): -1954.447061508
Atomization free energy at 298.15 K (kcal/mol): -1788.1352136931