Molecule SMILES: CCC#CC#CC(C)C
Rotational constants A, B, C (GHz): 5.66596, 0.45006, 0.42797
Dipole moment mu (Debye): 0.1046
Isotropic polarizability alpha (Bohr^3): 109.83
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 2646.1859
Zero-point vibrational energy (Hartree): 0.179976
Internal energy at 0 K (Hartree): -349.92909
Internal energy at 298.15 K (Hartree): -349.917839
Enthalpy at 298.15 K (Hartree): -349.916895
Free energy at 298.15 K (Hartree): -349.969071
Heat capacity at 298.15 K (cal/mol K): 39.086
Atomization energy at 0 K (kcal/mol): -2073.833158794
Atomization energy at 298.15 K (kcal/mol): -2085.4383102401
Atomization enthalpy at 298.15 K (kcal/mol): -2097.293210268
Atomization free energy at 298.15 K (kcal/mol): -1936.551759846