Molecule SMILES: CCOCC1OC1CC
Rotational constants A, B, C (GHz): 4.94507, 0.58093, 0.55918
Dipole moment mu (Debye): 2.3728
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 2110.9311
Zero-point vibrational energy (Hartree): 0.202804
Internal energy at 0 K (Hartree): -425.404017
Internal energy at 298.15 K (Hartree): -425.393041
Enthalpy at 298.15 K (Hartree): -425.392097
Free energy at 298.15 K (Hartree): -425.441648
Heat capacity at 298.15 K (cal/mol K): 38.231
Atomization energy at 0 K (kcal/mol): -2098.1598001971
Atomization energy at 298.15 K (kcal/mol): -2111.7133670881
Atomization enthalpy at 298.15 K (kcal/mol): -2124.754259126
Atomization free energy at 298.15 K (kcal/mol): -1945.5207459831