Molecule SMILES: CCCOCC1CCO1
Rotational constants A, B, C (GHz): 6.28143, 0.5466, 0.52613
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 2175.8098
Zero-point vibrational energy (Hartree): 0.204291
Internal energy at 0 K (Hartree): -425.401609
Internal energy at 298.15 K (Hartree): -425.391069
Enthalpy at 298.15 K (Hartree): -425.390125
Free energy at 298.15 K (Hartree): -425.439149
Heat capacity at 298.15 K (cal/mol K): 36.409
Atomization energy at 0 K (kcal/mol): -2096.6487585251
Atomization energy at 298.15 K (kcal/mol): -2110.4759193401
Atomization enthalpy at 298.15 K (kcal/mol): -2123.516811378
Atomization free energy at 298.15 K (kcal/mol): -1943.952600992