Molecule SMILES: CCOCC1CCO1
Rotational constants A, B, C (GHz): 6.66481, 0.85025, 0.7994
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1476.0829
Zero-point vibrational energy (Hartree): 0.175936
Internal energy at 0 K (Hartree): -386.113203
Internal energy at 298.15 K (Hartree): -386.10406
Enthalpy at 298.15 K (Hartree): -386.103116
Free energy at 298.15 K (Hartree): -386.148356
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1819.8620687331
Atomization energy at 298.15 K (kcal/mol): -1831.89957388
Atomization enthalpy at 298.15 K (kcal/mol): -1843.162105412
Atomization free energy at 298.15 K (kcal/mol): -1688.166127394