Molecule SMILES: CC1=CCCC2OCC12
Rotational constants A, B, C (GHz): 2.23193, 1.77719, 1.08386
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1157.679
Zero-point vibrational energy (Hartree): 0.184364
Internal energy at 0 K (Hartree): -387.095184
Internal energy at 298.15 K (Hartree): -387.086975
Enthalpy at 298.15 K (Hartree): -387.086031
Free energy at 298.15 K (Hartree): -387.1279
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -2041.3827858771
Atomization energy at 298.15 K (kcal/mol): -2054.8961921921
Atomization enthalpy at 298.15 K (kcal/mol): -2066.75109222
Atomization free energy at 298.15 K (kcal/mol): -1899.2865103721