Molecule SMILES: CCC#CC#CC1CC1
Rotational constants A, B, C (GHz): 8.79945, 0.43806, 0.43233
Dipole moment mu (Debye): 0.2853
Isotropic polarizability alpha (Bohr^3): 109.57
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 2579.9185
Zero-point vibrational energy (Hartree): 0.158137
Internal energy at 0 K (Hartree): -348.706137
Internal energy at 298.15 K (Hartree): -348.696128
Enthalpy at 298.15 K (Hartree): -348.695183
Free energy at 298.15 K (Hartree): -348.743172
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1934.2707646311
Atomization energy at 298.15 K (kcal/mol): -1944.8781767671
Atomization enthalpy at 298.15 K (kcal/mol): -1955.546457276
Atomization free energy at 298.15 K (kcal/mol): -1808.5116859411