Molecule SMILES: CCOC1CCOC1
Rotational constants A, B, C (GHz): 4.4601, 1.15134, 1.08355
Dipole moment mu (Debye): 1.7659
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1190.5423
Zero-point vibrational energy (Hartree): 0.177122
Internal energy at 0 K (Hartree): -386.139264
Internal energy at 298.15 K (Hartree): -386.130633
Enthalpy at 298.15 K (Hartree): -386.129688
Free energy at 298.15 K (Hartree): -386.173501
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1836.2155807821
Atomization energy at 298.15 K (kcal/mol): -1848.574370537
Atomization enthalpy at 298.15 K (kcal/mol): -1859.83627456
Atomization free energy at 298.15 K (kcal/mol): -1703.944841199