Molecule SMILES: C#CC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.58531, 1.01945, 0.93122
Dipole moment mu (Debye): 2.7374
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1269.8051
Zero-point vibrational energy (Hartree): 0.13693
Internal energy at 0 K (Hartree): -380.849849
Internal energy at 298.15 K (Hartree): -380.841174
Enthalpy at 298.15 K (Hartree): -380.84023
Free energy at 298.15 K (Hartree): -380.884051
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1727.242995351
Atomization energy at 298.15 K (kcal/mol): -1736.9091439871
Atomization enthalpy at 298.15 K (kcal/mol): -1746.392059995
Atomization free energy at 298.15 K (kcal/mol): -1612.460931598