Molecule SMILES: CC1(CC(C1)C#C)C#N
Rotational constants A, B, C (GHz): 3.29165, 0.99674, 0.87619
Dipole moment mu (Debye): 3.8107
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1346.452
Zero-point vibrational energy (Hartree): 0.146325
Internal energy at 0 K (Hartree): -364.78976
Internal energy at 298.15 K (Hartree): -364.780649
Enthalpy at 298.15 K (Hartree): -364.779705
Free energy at 298.15 K (Hartree): -364.823555
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1838.1407783941
Atomization energy at 298.15 K (kcal/mol): -1848.4225133591
Atomization enthalpy at 298.15 K (kcal/mol): -1858.498425372
Atomization free energy at 298.15 K (kcal/mol): -1716.7259445111