Molecule SMILES: CCCCCC#CC
Rotational constants A, B, C (GHz): 9.95526, 0.5274, 0.51032
Dipole moment mu (Debye): 0.1804
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 2226.9078
Zero-point vibrational energy (Hartree): 0.197848
Internal energy at 0 K (Hartree): -313.062573
Internal energy at 298.15 K (Hartree): -313.051695
Enthalpy at 298.15 K (Hartree): -313.050751
Free energy at 298.15 K (Hartree): -313.10038
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -2061.100373675
Atomization energy at 298.15 K (kcal/mol): -2073.8275112131
Atomization enthalpy at 298.15 K (kcal/mol): -2086.276034755
Atomization free energy at 298.15 K (kcal/mol): -1918.210926794