Molecule SMILES: CC1OC11COCOC1
Rotational constants A, B, C (GHz): 3.51218, 1.21345, 1.03483
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1196.2904
Zero-point vibrational energy (Hartree): 0.159373
Internal energy at 0 K (Hartree): -460.141724
Internal energy at 298.15 K (Hartree): -460.133421
Enthalpy at 298.15 K (Hartree): -460.132477
Free energy at 298.15 K (Hartree): -460.174592
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1797.5779691251
Atomization energy at 298.15 K (kcal/mol): -1809.254029088
Atomization enthalpy at 298.15 K (kcal/mol): -1819.922937106
Atomization free energy at 298.15 K (kcal/mol): -1668.435989416