Molecule SMILES: CCC1(CC1)C#CC#N
Rotational constants A, B, C (GHz): 2.76931, 0.86434, 0.71515
Dipole moment mu (Debye): 5.6898
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1583.7264
Zero-point vibrational energy (Hartree): 0.146695
Internal energy at 0 K (Hartree): -364.799178
Internal energy at 298.15 K (Hartree): -364.789712
Enthalpy at 298.15 K (Hartree): -364.788767
Free energy at 298.15 K (Hartree): -364.834066
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1844.050658156
Atomization energy at 298.15 K (kcal/mol): -1854.1096274261
Atomization enthalpy at 298.15 K (kcal/mol): -1864.18491193
Atomization free energy at 298.15 K (kcal/mol): -1723.3216916101