Molecule SMILES: CC#CCCCC#CC
Rotational constants A, B, C (GHz): 4.87722, 0.42733, 0.39772
Dipole moment mu (Debye): 0.282
Isotropic polarizability alpha (Bohr^3): 98.09
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2739.9691
Zero-point vibrational energy (Hartree): 0.178941
Internal energy at 0 K (Hartree): -349.918304
Internal energy at 298.15 K (Hartree): -349.906338
Enthalpy at 298.15 K (Hartree): -349.905394
Free energy at 298.15 K (Hartree): -349.959929
Heat capacity at 298.15 K (cal/mol K): 39.2
Atomization energy at 0 K (kcal/mol): -2067.06484672
Atomization energy at 298.15 K (kcal/mol): -2078.2213292311
Atomization enthalpy at 298.15 K (kcal/mol): -2090.076229259
Atomization free energy at 298.15 K (kcal/mol): -1930.815072568