Molecule SMILES: OCC(O)C1CCOC1
Rotational constants A, B, C (GHz): 3.41918, 0.99658, 0.98676
Dipole moment mu (Debye): 3.1986
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1309.1752
Zero-point vibrational energy (Hartree): 0.183984
Internal energy at 0 K (Hartree): -461.359389
Internal energy at 298.15 K (Hartree): -461.350365
Enthalpy at 298.15 K (Hartree): -461.34942
Free energy at 298.15 K (Hartree): -461.393566
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1933.8220956961
Atomization energy at 298.15 K (kcal/mol): -1946.822827158
Atomization enthalpy at 298.15 K (kcal/mol): -1958.677099677
Atomization free energy at 298.15 K (kcal/mol): -1792.130563496