Molecule SMILES: C#CC(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.53515, 1.51816, 1.51809
Dipole moment mu (Debye): 3.836
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.3399
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1030.5711
Zero-point vibrational energy (Hartree): 0.051455
Internal energy at 0 K (Hartree): -393.279629
Internal energy at 298.15 K (Hartree): -393.270939
Enthalpy at 298.15 K (Hartree): -393.269994
Free energy at 298.15 K (Hartree): -393.313258
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1221.848501769
Atomization energy at 298.15 K (kcal/mol): -1225.2847410531
Atomization enthalpy at 298.15 K (kcal/mol): -1230.616057517
Atomization free energy at 298.15 K (kcal/mol): -1153.1971346421