Molecule SMILES: C#CCC1=CCCC1
Rotational constants A, B, C (GHz): 4.71568, 1.21918, 1.08146
Dipole moment mu (Debye): 0.6115
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1131.5943
Zero-point vibrational energy (Hartree): 0.153884
Internal energy at 0 K (Hartree): -310.65375
Internal energy at 298.15 K (Hartree): -310.645716
Enthalpy at 298.15 K (Hartree): -310.644771
Free energy at 298.15 K (Hartree): -310.686525
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1805.245501596
Atomization energy at 298.15 K (kcal/mol): -1816.2030637541
Atomization enthalpy at 298.15 K (kcal/mol): -1826.278975767
Atomization free energy at 298.15 K (kcal/mol): -1685.9403529711