Molecule SMILES: CN1CCC1C#CC#N
Rotational constants A, B, C (GHz): 4.18267, 0.72408, 0.64456
Dipole moment mu (Debye): 5.6298
Isotropic polarizability alpha (Bohr^3): 89.56
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1689.0307
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -380.832393
Internal energy at 298.15 K (Hartree): -380.823446
Enthalpy at 298.15 K (Hartree): -380.822502
Free energy at 298.15 K (Hartree): -380.866797
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1716.2891982471
Atomization energy at 298.15 K (kcal/mol): -1725.7846644351
Atomization enthalpy at 298.15 K (kcal/mol): -1735.267580443
Atomization free energy at 298.15 K (kcal/mol): -1601.6338913121