Molecule SMILES: CN1CC(C1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.36711, 1.3353, 0.98548
Dipole moment mu (Debye): 4.5566
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1228.8183
Zero-point vibrational energy (Hartree): 0.134316
Internal energy at 0 K (Hartree): -380.816015
Internal energy at 298.15 K (Hartree): -380.806954
Enthalpy at 298.15 K (Hartree): -380.80601
Free energy at 298.15 K (Hartree): -380.849782
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1706.011855845
Atomization energy at 298.15 K (kcal/mol): -1715.4357860071
Atomization enthalpy at 298.15 K (kcal/mol): -1724.918702015
Atomization free energy at 298.15 K (kcal/mol): -1590.956825677