Molecule SMILES: OC1CCC1C#CC#C
Rotational constants A, B, C (GHz): 3.43675, 0.84549, 0.75392
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1514.736
Zero-point vibrational energy (Hartree): 0.134342
Internal energy at 0 K (Hartree): -384.625184
Internal energy at 298.15 K (Hartree): -384.616129
Enthalpy at 298.15 K (Hartree): -384.615184
Free energy at 298.15 K (Hartree): -384.659381
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1747.138795705
Atomization energy at 298.15 K (kcal/mol): -1756.56711843
Atomization enthalpy at 298.15 K (kcal/mol): -1766.049406929
Atomization free energy at 298.15 K (kcal/mol): -1632.713784573