Molecule SMILES: CC#CC#CC1CC1C
Rotational constants A, B, C (GHz): 5.02805, 0.5543, 0.52144
Dipole moment mu (Debye): 0.4305
Isotropic polarizability alpha (Bohr^3): 107.81
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 2161.0686
Zero-point vibrational energy (Hartree): 0.157184
Internal energy at 0 K (Hartree): -348.710475
Internal energy at 298.15 K (Hartree): -348.700131
Enthalpy at 298.15 K (Hartree): -348.699187
Free energy at 298.15 K (Hartree): -348.749107
Heat capacity at 298.15 K (cal/mol K): 36.026
Atomization energy at 0 K (kcal/mol): -1936.992898673
Atomization energy at 298.15 K (kcal/mol): -1947.3900952941
Atomization enthalpy at 298.15 K (kcal/mol): -1958.059003312
Atomization free energy at 298.15 K (kcal/mol): -1812.235951856