Molecule SMILES: OC1C2C1C1OCOC21
Rotational constants A, B, C (GHz): 3.55974, 1.33366, 1.28119
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1027.3726
Zero-point vibrational energy (Hartree): 0.13703
Internal energy at 0 K (Hartree): -458.913079
Internal energy at 298.15 K (Hartree): -458.905869
Enthalpy at 298.15 K (Hartree): -458.904925
Free energy at 298.15 K (Hartree): -458.944704
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1654.4437937341
Atomization energy at 298.15 K (kcal/mol): -1665.0286155461
Atomization enthalpy at 298.15 K (kcal/mol): -1674.5115315541
Atomization free energy at 298.15 K (kcal/mol): -1537.8927821101