Molecule SMILES: CCOCC1(COC1)O
Rotational constants A, B, C (GHz): 3.73393, 0.79724, 0.76457
Dipole moment mu (Debye): 3.1286
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1597.4137
Zero-point vibrational energy (Hartree): 0.180462
Internal energy at 0 K (Hartree): -461.3316
Internal energy at 298.15 K (Hartree): -461.321598
Enthalpy at 298.15 K (Hartree): -461.320653
Free energy at 298.15 K (Hartree): -461.367467
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1916.3842480951
Atomization energy at 298.15 K (kcal/mol): -1928.771275755
Atomization enthalpy at 298.15 K (kcal/mol): -1940.625548274
Atomization free energy at 298.15 K (kcal/mol): -1775.753206105