Molecule SMILES: OC1C=CCCC11CO1
Rotational constants A, B, C (GHz): 2.21597, 1.76771, 1.24881
Dipole moment mu (Debye): 2.1625
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1062.829
Zero-point vibrational energy (Hartree): 0.159864
Internal energy at 0 K (Hartree): -423.017214
Internal energy at 298.15 K (Hartree): -423.008974
Enthalpy at 298.15 K (Hartree): -423.00803
Free energy at 298.15 K (Hartree): -423.049901
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1856.1226762981
Atomization energy at 298.15 K (kcal/mol): -1867.8388968371
Atomization enthalpy at 298.15 K (kcal/mol): -1878.507804855
Atomization free energy at 298.15 K (kcal/mol): -1727.1231411321