Molecule SMILES: C1C2OC3C2OCCC13
Rotational constants A, B, C (GHz): 3.05179, 1.82783, 1.57671
Dipole moment mu (Debye): 1.6818
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 911.9427
Zero-point vibrational energy (Hartree): 0.163537
Internal energy at 0 K (Hartree): -423.008504
Internal energy at 298.15 K (Hartree): -423.002146
Enthalpy at 298.15 K (Hartree): -423.001201
Free energy at 298.15 K (Hartree): -423.038916
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1850.6570729081
Atomization energy at 298.15 K (kcal/mol): -1863.5542653851
Atomization enthalpy at 298.15 K (kcal/mol): -1874.222545894
Atomization free energy at 298.15 K (kcal/mol): -1720.229954767