Molecule SMILES: CCC#CCC(C)C#N
Rotational constants A, B, C (GHz): 5.38564, 0.5487, 0.51475
Dipole moment mu (Debye): 4.4426
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 2142.0221
Zero-point vibrational energy (Hartree): 0.168912
Internal energy at 0 K (Hartree): -366.016049
Internal energy at 298.15 K (Hartree): -366.005167
Enthalpy at 298.15 K (Hartree): -366.004223
Free energy at 298.15 K (Hartree): -366.055246
Heat capacity at 298.15 K (cal/mol K): 37.358
Atomization energy at 0 K (kcal/mol): -1979.7965425811
Atomization energy at 298.15 K (kcal/mol): -1990.7440645951
Atomization enthalpy at 298.15 K (kcal/mol): -2002.005968618
Atomization free energy at 298.15 K (kcal/mol): -1848.4005505441