Molecule SMILES: CC#CC1CCC1C#N
Rotational constants A, B, C (GHz): 2.48387, 1.1004, 0.83687
Dipole moment mu (Debye): 3.6634
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1416.1157
Zero-point vibrational energy (Hartree): 0.146865
Internal energy at 0 K (Hartree): -364.796767
Internal energy at 298.15 K (Hartree): -364.787175
Enthalpy at 298.15 K (Hartree): -364.786231
Free energy at 298.15 K (Hartree): -364.833176
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1842.537733957
Atomization energy at 298.15 K (kcal/mol): -1852.5176370931
Atomization enthalpy at 298.15 K (kcal/mol): -1862.593549106
Atomization free energy at 298.15 K (kcal/mol): -1722.7632086001