Molecule SMILES: CCCC1CCOCC1
Rotational constants A, B, C (GHz): 3.9791, 0.76096, 0.67348
Dipole moment mu (Debye): 1.3607
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1764.5162
Zero-point vibrational energy (Hartree): 0.230556
Internal energy at 0 K (Hartree): -389.512893
Internal energy at 298.15 K (Hartree): -389.503243
Enthalpy at 298.15 K (Hartree): -389.502299
Free energy at 298.15 K (Hartree): -389.547703
Heat capacity at 298.15 K (cal/mol K): 36.746
Atomization energy at 0 K (kcal/mol): -2302.8137029301
Atomization energy at 298.15 K (kcal/mol): -2318.9770797521
Atomization enthalpy at 298.15 K (kcal/mol): -2333.2039638
Atomization free energy at 298.15 K (kcal/mol): -2135.2895077271