Molecule SMILES: CCOCC1COC1
Rotational constants A, B, C (GHz): 6.37199, 0.85116, 0.80192
Dipole moment mu (Debye): 2.1166
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1466.9776
Zero-point vibrational energy (Hartree): 0.176101
Internal energy at 0 K (Hartree): -386.109508
Internal energy at 298.15 K (Hartree): -386.100407
Enthalpy at 298.15 K (Hartree): -386.099462
Free energy at 298.15 K (Hartree): -386.144605
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1817.5434229781
Atomization energy at 298.15 K (kcal/mol): -1829.607283503
Atomization enthalpy at 298.15 K (kcal/mol): -1840.869187526
Atomization free energy at 298.15 K (kcal/mol): -1685.812341135