Molecule SMILES: CCOC1COCCO1
Rotational constants A, B, C (GHz): 4.22558, 0.88465, 0.77148
Dipole moment mu (Debye): 1.1445
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1527.946
Zero-point vibrational energy (Hartree): 0.182582
Internal energy at 0 K (Hartree): -461.358053
Internal energy at 298.15 K (Hartree): -461.348893
Enthalpy at 298.15 K (Hartree): -461.347949
Free energy at 298.15 K (Hartree): -461.392662
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1932.9837436721
Atomization energy at 298.15 K (kcal/mol): -1945.89913391
Atomization enthalpy at 298.15 K (kcal/mol): -1957.7540339381
Atomization free energy at 298.15 K (kcal/mol): -1791.56329536