Molecule SMILES: C#CC(CN)(C#N)C#N
Rotational constants A, B, C (GHz): 1.74761, 1.47534, 1.28202
Dipole moment mu (Debye): 5.2186
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1106.4282
Zero-point vibrational energy (Hartree): 0.09866
Internal energy at 0 K (Hartree): -395.689821
Internal energy at 298.15 K (Hartree): -395.680047
Enthalpy at 298.15 K (Hartree): -395.679103
Free energy at 298.15 K (Hartree): -395.724509
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1478.562433669
Atomization energy at 298.15 K (kcal/mol): -1484.8726641731
Atomization enthalpy at 298.15 K (kcal/mol): -1492.576592166
Atomization free energy at 298.15 K (kcal/mol): -1383.8336750291