Molecule SMILES: CC1=CCCCC1C#C
Rotational constants A, B, C (GHz): 2.47632, 1.38905, 0.96047
Dipole moment mu (Debye): 0.6494
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1275.1095
Zero-point vibrational energy (Hartree): 0.182709
Internal energy at 0 K (Hartree): -349.948605
Internal energy at 298.15 K (Hartree): -349.939549
Enthalpy at 298.15 K (Hartree): -349.938605
Free energy at 298.15 K (Hartree): -349.982103
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -2086.078996929
Atomization energy at 298.15 K (kcal/mol): -2099.0615306301
Atomization enthalpy at 298.15 K (kcal/mol): -2110.916430658
Atomization free energy at 298.15 K (kcal/mol): -1944.7294571341