Molecule SMILES: CC1(COC1)OCCO
Rotational constants A, B, C (GHz): 3.37244, 0.84557, 0.82441
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1499.3879
Zero-point vibrational energy (Hartree): 0.180534
Internal energy at 0 K (Hartree): -461.32622
Internal energy at 298.15 K (Hartree): -461.316262
Enthalpy at 298.15 K (Hartree): -461.315317
Free energy at 298.15 K (Hartree): -461.362227
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -1913.0082496751
Atomization energy at 298.15 K (kcal/mol): -1925.422887731
Atomization enthalpy at 298.15 K (kcal/mol): -1937.27716025
Atomization free energy at 298.15 K (kcal/mol): -1772.465058945