Molecule SMILES: CC1CCC1C#CC#N
Rotational constants A, B, C (GHz): 4.1332, 0.75455, 0.68253
Dipole moment mu (Debye): 5.6066
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1629.1046
Zero-point vibrational energy (Hartree): 0.147711
Internal energy at 0 K (Hartree): -364.799077
Internal energy at 298.15 K (Hartree): -364.790052
Enthalpy at 298.15 K (Hartree): -364.789107
Free energy at 298.15 K (Hartree): -364.833509
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1843.9872797471
Atomization energy at 298.15 K (kcal/mol): -1854.3229804861
Atomization enthalpy at 298.15 K (kcal/mol): -1864.39826499
Atomization free energy at 298.15 K (kcal/mol): -1722.9721690971