Molecule SMILES: CCCCCC#CCC
Rotational constants A, B, C (GHz): 6.72577, 0.38173, 0.37605
Dipole moment mu (Debye): 0.1885
Isotropic polarizability alpha (Bohr^3): 100.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 3036.4116
Zero-point vibrational energy (Hartree): 0.226747
Internal energy at 0 K (Hartree): -352.3504
Internal energy at 298.15 K (Hartree): -352.338387
Enthalpy at 298.15 K (Hartree): -352.337443
Free energy at 298.15 K (Hartree): -352.390851
Heat capacity at 298.15 K (cal/mol K): 41.418
Atomization energy at 0 K (kcal/mol): -2337.523735756
Atomization energy at 298.15 K (kcal/mol): -2352.2049363201
Atomization enthalpy at 298.15 K (kcal/mol): -2366.431820368
Atomization free energy at 298.15 K (kcal/mol): -2173.7953424941