Molecule SMILES: CC#CCCC#CC#N
Rotational constants A, B, C (GHz): 17.39011, 0.40683, 0.40048
Dipole moment mu (Debye): 5.6856
Isotropic polarizability alpha (Bohr^3): 94.81
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 2562.6904
Zero-point vibrational energy (Hartree): 0.122158
Internal energy at 0 K (Hartree): -363.583821
Internal energy at 298.15 K (Hartree): -363.573509
Enthalpy at 298.15 K (Hartree): -363.572565
Free energy at 298.15 K (Hartree): -363.622101
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1709.2548223571
Atomization energy at 298.15 K (kcal/mol): -1717.0058135251
Atomization enthalpy at 298.15 K (kcal/mol): -1725.895733528
Atomization free energy at 298.15 K (kcal/mol): -1604.0253281111