Molecule SMILES: CCCCC#CC#CC
Rotational constants A, B, C (GHz): 7.79552, 0.38411, 0.37025
Dipole moment mu (Debye): 0.2698
Isotropic polarizability alpha (Bohr^3): 109.06
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 2974.4899
Zero-point vibrational energy (Hartree): 0.179814
Internal energy at 0 K (Hartree): -349.929175
Internal energy at 298.15 K (Hartree): -349.91773
Enthalpy at 298.15 K (Hartree): -349.916786
Free energy at 298.15 K (Hartree): -349.969332
Heat capacity at 298.15 K (cal/mol K): 38.664
Atomization energy at 0 K (kcal/mol): -2073.886497059
Atomization energy at 298.15 K (kcal/mol): -2085.3699117591
Atomization enthalpy at 298.15 K (kcal/mol): -2097.224811787
Atomization free energy at 298.15 K (kcal/mol): -1936.7155396951