Molecule SMILES: CC1CC(C1)C#CC#N
Rotational constants A, B, C (GHz): 7.90681, 0.58312, 0.56991
Dipole moment mu (Debye): 5.8094
Isotropic polarizability alpha (Bohr^3): 93.45
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1908.5867
Zero-point vibrational energy (Hartree): 0.147607
Internal energy at 0 K (Hartree): -364.799362
Internal energy at 298.15 K (Hartree): -364.790303
Enthalpy at 298.15 K (Hartree): -364.789359
Free energy at 298.15 K (Hartree): -364.833939
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1844.166119812
Atomization energy at 298.15 K (kcal/mol): -1854.4804852451
Atomization enthalpy at 298.15 K (kcal/mol): -1864.556397258
Atomization free energy at 298.15 K (kcal/mol): -1723.2419979671