Molecule SMILES: C#CCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.38658, 0.74876, 0.69433
Dipole moment mu (Debye): 3.8738
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1571.2528
Zero-point vibrational energy (Hartree): 0.146967
Internal energy at 0 K (Hartree): -364.786265
Internal energy at 298.15 K (Hartree): -364.777235
Enthalpy at 298.15 K (Hartree): -364.776291
Free energy at 298.15 K (Hartree): -364.82075
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1835.9476344391
Atomization energy at 298.15 K (kcal/mol): -1846.2801976331
Atomization enthalpy at 298.15 K (kcal/mol): -1856.356109646
Atomization free energy at 298.15 K (kcal/mol): -1714.965781766