Molecule SMILES: C1OC2CCOCOC12
Rotational constants A, B, C (GHz): 2.98838, 1.51803, 1.10888
Dipole moment mu (Debye): 1.8761
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1091.4134
Zero-point vibrational energy (Hartree): 0.161423
Internal energy at 0 K (Hartree): -460.139242
Internal energy at 298.15 K (Hartree): -460.131715
Enthalpy at 298.15 K (Hartree): -460.130771
Free energy at 298.15 K (Hartree): -460.171485
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1796.0204917871
Atomization energy at 298.15 K (kcal/mol): -1808.1834987341
Atomization enthalpy at 298.15 K (kcal/mol): -1818.852406752
Atomization free energy at 298.15 K (kcal/mol): -1666.486318953