Molecule SMILES: C1CC2OCCCC2O1
Rotational constants A, B, C (GHz): 3.09585, 1.45922, 1.06215
Dipole moment mu (Debye): 0.663
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1156.9482
Zero-point vibrational energy (Hartree): 0.186235
Internal energy at 0 K (Hartree): -424.239333
Internal energy at 298.15 K (Hartree): -424.231769
Enthalpy at 298.15 K (Hartree): -424.230825
Free energy at 298.15 K (Hartree): -424.271386
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1995.1617279551
Atomization energy at 298.15 K (kcal/mol): -2009.079250066
Atomization enthalpy at 298.15 K (kcal/mol): -2020.934150094
Atomization free energy at 298.15 K (kcal/mol): -1852.393390311