Molecule SMILES: C#CC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.8223, 1.82968, 1.27157
Dipole moment mu (Debye): 2.9217
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 942.1723
Zero-point vibrational energy (Hartree): 0.106455
Internal energy at 0 K (Hartree): -341.523388
Internal energy at 298.15 K (Hartree): -341.515487
Enthalpy at 298.15 K (Hartree): -341.514542
Free energy at 298.15 K (Hartree): -341.555988
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1426.576450564
Atomization energy at 298.15 K (kcal/mol): -1434.0620054251
Atomization enthalpy at 298.15 K (kcal/mol): -1441.765933418
Atomization free energy at 298.15 K (kcal/mol): -1333.2871975701