Molecule SMILES: OCC1CC11CCC=C1
Rotational constants A, B, C (GHz): 4.04583, 0.9297, 0.85646
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1413.9893
Zero-point vibrational energy (Hartree): 0.182955
Internal energy at 0 K (Hartree): -387.083023
Internal energy at 298.15 K (Hartree): -387.074036
Enthalpy at 298.15 K (Hartree): -387.073092
Free energy at 298.15 K (Hartree): -387.117127
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -2033.7516489281
Atomization energy at 298.15 K (kcal/mol): -2046.776853241
Atomization enthalpy at 298.15 K (kcal/mol): -2058.631753269
Atomization free energy at 298.15 K (kcal/mol): -1892.5263559151