Molecule SMILES: C1C2OC22CCOCC12
Rotational constants A, B, C (GHz): 3.00939, 1.65248, 1.22346
Dipole moment mu (Debye): 1.7244
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1028.6997
Zero-point vibrational energy (Hartree): 0.161483
Internal energy at 0 K (Hartree): -422.994153
Internal energy at 298.15 K (Hartree): -422.987081
Enthalpy at 298.15 K (Hartree): -422.986137
Free energy at 298.15 K (Hartree): -423.025432
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1841.6516912491
Atomization energy at 298.15 K (kcal/mol): -1854.1008423
Atomization enthalpy at 298.15 K (kcal/mol): -1864.769750318
Atomization free energy at 298.15 K (kcal/mol): -1711.7686234111