Molecule SMILES: C#CC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.1882, 0.904, 0.78948
Dipole moment mu (Debye): 3.7574
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1411.2076
Zero-point vibrational energy (Hartree): 0.148408
Internal energy at 0 K (Hartree): -364.812727
Internal energy at 298.15 K (Hartree): -364.804018
Enthalpy at 298.15 K (Hartree): -364.803073
Free energy at 298.15 K (Hartree): -364.847516
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1852.5527775971
Atomization energy at 298.15 K (kcal/mol): -1863.0867711801
Atomization enthalpy at 298.15 K (kcal/mol): -1873.162055684
Atomization free energy at 298.15 K (kcal/mol): -1731.7616876601