Molecule SMILES: CC#CCC1=CCCC1
Rotational constants A, B, C (GHz): 3.67767, 0.75344, 0.68957
Dipole moment mu (Debye): 0.2603
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1736.1945
Zero-point vibrational energy (Hartree): 0.182182
Internal energy at 0 K (Hartree): -349.95336
Internal energy at 298.15 K (Hartree): -349.943444
Enthalpy at 298.15 K (Hartree): -349.9425
Free energy at 298.15 K (Hartree): -349.990471
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -2089.062802224
Atomization energy at 298.15 K (kcal/mol): -2101.5056781851
Atomization enthalpy at 298.15 K (kcal/mol): -2113.360578213
Atomization free energy at 298.15 K (kcal/mol): -1949.9804524461