Molecule SMILES: C#CCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.18222, 1.04152, 0.85782
Dipole moment mu (Debye): 3.014
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1335.5867
Zero-point vibrational energy (Hartree): 0.134928
Internal energy at 0 K (Hartree): -380.818418
Internal energy at 298.15 K (Hartree): -380.809173
Enthalpy at 298.15 K (Hartree): -380.808229
Free energy at 298.15 K (Hartree): -380.85313
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1707.519759972
Atomization energy at 298.15 K (kcal/mol): -1716.828228478
Atomization enthalpy at 298.15 K (kcal/mol): -1726.311144486
Atomization free energy at 298.15 K (kcal/mol): -1593.0577258091