Molecule SMILES: CN1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.63168, 1.9938, 1.36307
Dipole moment mu (Debye): 4.8411
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 916.5376
Zero-point vibrational energy (Hartree): 0.105016
Internal energy at 0 K (Hartree): -341.523379
Internal energy at 298.15 K (Hartree): -341.51526
Enthalpy at 298.15 K (Hartree): -341.514316
Free energy at 298.15 K (Hartree): -341.555621
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1426.570802983
Atomization energy at 298.15 K (kcal/mol): -1433.9195608821
Atomization enthalpy at 298.15 K (kcal/mol): -1441.624116384
Atomization free energy at 298.15 K (kcal/mol): -1333.056901767