Molecule SMILES: C#CC1CCC1CC#N
Rotational constants A, B, C (GHz): 2.73221, 1.09069, 0.84047
Dipole moment mu (Debye): 3.808
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1347.8684
Zero-point vibrational energy (Hartree): 0.147006
Internal energy at 0 K (Hartree): -364.786866
Internal energy at 298.15 K (Hartree): -364.777872
Enthalpy at 298.15 K (Hartree): -364.776928
Free energy at 298.15 K (Hartree): -364.821132
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1836.324767348
Atomization energy at 298.15 K (kcal/mol): -1846.6799208661
Atomization enthalpy at 298.15 K (kcal/mol): -1856.755832879
Atomization free energy at 298.15 K (kcal/mol): -1715.2054902041