Molecule SMILES: C1OC2CC1CCOC2
Rotational constants A, B, C (GHz): 2.29863, 1.94226, 1.47321
Dipole moment mu (Debye): 2.3318
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 993.1492
Zero-point vibrational energy (Hartree): 0.18674
Internal energy at 0 K (Hartree): -424.235099
Internal energy at 298.15 K (Hartree): -424.227796
Enthalpy at 298.15 K (Hartree): -424.226852
Free energy at 298.15 K (Hartree): -424.266594
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1992.5048548491
Atomization energy at 298.15 K (kcal/mol): -2006.5861568091
Atomization enthalpy at 298.15 K (kcal/mol): -2018.441056837
Atomization free energy at 298.15 K (kcal/mol): -1849.386367183