Molecule SMILES: CC1(C#C)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.63377, 1.19303, 1.07111
Dipole moment mu (Debye): 3.5175
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1192.1629
Zero-point vibrational energy (Hartree): 0.13379
Internal energy at 0 K (Hartree): -380.834
Internal energy at 298.15 K (Hartree): -380.824187
Enthalpy at 298.15 K (Hartree): -380.823243
Free energy at 298.15 K (Hartree): -380.868329
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -1717.29760521
Atomization energy at 298.15 K (kcal/mol): -1726.2496486041
Atomization enthalpy at 298.15 K (kcal/mol): -1735.732564612
Atomization free energy at 298.15 K (kcal/mol): -1602.5952351001