Molecule SMILES: CC#CC1CC1CCO
Rotational constants A, B, C (GHz): 2.29321, 0.78206, 0.61904
Dipole moment mu (Debye): 1.2977
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1843.8291
Zero-point vibrational energy (Hartree): 0.180294
Internal energy at 0 K (Hartree): -387.051548
Internal energy at 298.15 K (Hartree): -387.040668
Enthalpy at 298.15 K (Hartree): -387.039724
Free energy at 298.15 K (Hartree): -387.089492
Heat capacity at 298.15 K (cal/mol K): 37.712
Atomization energy at 0 K (kcal/mol): -2014.0008031531
Atomization energy at 298.15 K (kcal/mol): -2025.8381329291
Atomization enthalpy at 298.15 K (kcal/mol): -2037.693032957
Atomization free energy at 298.15 K (kcal/mol): -1875.1851447001