Molecule SMILES: C1OC2COC1CCO2
Rotational constants A, B, C (GHz): 2.20445, 2.04324, 1.78017
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 907.486
Zero-point vibrational energy (Hartree): 0.162813
Internal energy at 0 K (Hartree): -460.160616
Internal energy at 298.15 K (Hartree): -460.153567
Enthalpy at 298.15 K (Hartree): -460.152623
Free energy at 298.15 K (Hartree): -460.191878
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1809.4328691531
Atomization energy at 298.15 K (kcal/mol): -1821.895825402
Atomization enthalpy at 298.15 K (kcal/mol): -1832.56473342
Atomization free energy at 298.15 K (kcal/mol): -1679.28310999