Molecule SMILES: C1C2OC3CCCOC123
Rotational constants A, B, C (GHz): 2.93344, 1.75058, 1.26187
Dipole moment mu (Debye): 1.6088
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1013.8643
Zero-point vibrational energy (Hartree): 0.161244
Internal energy at 0 K (Hartree): -422.986997
Internal energy at 298.15 K (Hartree): -422.97992
Enthalpy at 298.15 K (Hartree): -422.978975
Free energy at 298.15 K (Hartree): -423.01823
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1837.161236845
Atomization energy at 298.15 K (kcal/mol): -1849.607250351
Atomization enthalpy at 298.15 K (kcal/mol): -1860.27553086
Atomization free energy at 298.15 K (kcal/mol): -1707.2493035931