Molecule SMILES: C#CC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.15724, 2.10984, 1.51364
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 866.6199
Zero-point vibrational energy (Hartree): 0.070213
Internal energy at 0 K (Hartree): -356.39599
Internal energy at 298.15 K (Hartree): -356.3878
Enthalpy at 298.15 K (Hartree): -356.386856
Free energy at 298.15 K (Hartree): -356.428422
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1198.371507552
Atomization energy at 298.15 K (kcal/mol): -1203.0094265711
Atomization enthalpy at 298.15 K (kcal/mol): -1208.934994058
Atomization free energy at 298.15 K (kcal/mol): -1124.725168785