Molecule SMILES: CC#CC(C#N)N1CC1
Rotational constants A, B, C (GHz): 1.90039, 1.28242, 0.85353
Dipole moment mu (Debye): 5.0958
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1379.4029
Zero-point vibrational energy (Hartree): 0.134025
Internal energy at 0 K (Hartree): -380.816346
Internal energy at 298.15 K (Hartree): -380.806549
Enthalpy at 298.15 K (Hartree): -380.805605
Free energy at 298.15 K (Hartree): -380.854416
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1706.219561324
Atomization energy at 298.15 K (kcal/mol): -1715.1816448621
Atomization enthalpy at 298.15 K (kcal/mol): -1724.66456087
Atomization free energy at 298.15 K (kcal/mol): -1593.8647023831