Molecule SMILES: OC1CCC11OCC=C1
Rotational constants A, B, C (GHz): 2.86168, 1.45572, 1.27543
Dipole moment mu (Debye): 2.2462
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1070.5723
Zero-point vibrational energy (Hartree): 0.15974
Internal energy at 0 K (Hartree): -423.018893
Internal energy at 298.15 K (Hartree): -423.010895
Enthalpy at 298.15 K (Hartree): -423.009951
Free energy at 298.15 K (Hartree): -423.051482
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1857.176263909
Atomization energy at 298.15 K (kcal/mol): -1869.044341626
Atomization enthalpy at 298.15 K (kcal/mol): -1879.713249644
Atomization free energy at 298.15 K (kcal/mol): -1728.115232861