Molecule SMILES: N#CCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.89297, 1.73718, 1.27785
Dipole moment mu (Debye): 6.2562
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 930.5842
Zero-point vibrational energy (Hartree): 0.095674
Internal energy at 0 K (Hartree): -357.633729
Internal energy at 298.15 K (Hartree): -357.626136
Enthalpy at 298.15 K (Hartree): -357.625192
Free energy at 298.15 K (Hartree): -357.66628
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1347.212249789
Atomization energy at 298.15 K (kcal/mol): -1354.001897169
Atomization enthalpy at 298.15 K (kcal/mol): -1361.113456666
Atomization free energy at 298.15 K (kcal/mol): -1260.269622821