Molecule SMILES: CCOCCC1CCO1
Rotational constants A, B, C (GHz): 6.08838, 0.54516, 0.52648
Dipole moment mu (Debye): 1.0995
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 2178.362
Zero-point vibrational energy (Hartree): 0.204364
Internal energy at 0 K (Hartree): -425.403417
Internal energy at 298.15 K (Hartree): -425.39295
Enthalpy at 298.15 K (Hartree): -425.392006
Free energy at 298.15 K (Hartree): -425.44062
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -2097.7832947971
Atomization energy at 298.15 K (kcal/mol): -2111.6562637691
Atomization enthalpy at 298.15 K (kcal/mol): -2124.697155807
Atomization free energy at 298.15 K (kcal/mol): -1944.8756667311