Molecule SMILES: CC#CC#CCC(C)C
Rotational constants A, B, C (GHz): 6.02344, 0.47313, 0.4512
Dipole moment mu (Debye): 0.2252
Isotropic polarizability alpha (Bohr^3): 108.28
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 2494.6694
Zero-point vibrational energy (Hartree): 0.179416
Internal energy at 0 K (Hartree): -349.930576
Internal energy at 298.15 K (Hartree): -349.919238
Enthalpy at 298.15 K (Hartree): -349.918294
Free energy at 298.15 K (Hartree): -349.969281
Heat capacity at 298.15 K (cal/mol K): 39.243
Atomization energy at 0 K (kcal/mol): -2074.765637168
Atomization energy at 298.15 K (kcal/mol): -2086.3161953311
Atomization enthalpy at 298.15 K (kcal/mol): -2098.171095359
Atomization free energy at 298.15 K (kcal/mol): -1936.6835367361