Molecule SMILES: C#CC1CC=CCC=C1
Rotational constants A, B, C (GHz): 2.32877, 1.44822, 1.22583
Dipole moment mu (Debye): 0.826
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1132.9295
Zero-point vibrational energy (Hartree): 0.159675
Internal energy at 0 K (Hartree): -348.723286
Internal energy at 298.15 K (Hartree): -348.714705
Enthalpy at 298.15 K (Hartree): -348.71376
Free energy at 298.15 K (Hartree): -348.757083
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1945.031916472
Atomization energy at 298.15 K (kcal/mol): -1956.5354114601
Atomization enthalpy at 298.15 K (kcal/mol): -1967.203691969
Atomization free energy at 298.15 K (kcal/mol): -1817.2409636401