Molecule SMILES: C1C2C3OCCOC1C23
Rotational constants A, B, C (GHz): 2.59174, 2.02872, 1.45684
Dipole moment mu (Debye): 0.7109
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 940.5175
Zero-point vibrational energy (Hartree): 0.162264
Internal energy at 0 K (Hartree): -422.985879
Internal energy at 298.15 K (Hartree): -422.979079
Enthalpy at 298.15 K (Hartree): -422.978134
Free energy at 298.15 K (Hartree): -423.016682
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1836.4596817831
Atomization energy at 298.15 K (kcal/mol): -1849.079515282
Atomization enthalpy at 298.15 K (kcal/mol): -1859.747795791
Atomization free energy at 298.15 K (kcal/mol): -1706.277919661