Molecule SMILES: C#CC(NCC#N)C#N
Rotational constants A, B, C (GHz): 2.68074, 0.9082, 0.71098
Dipole moment mu (Debye): 4.6723
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1479.1664
Zero-point vibrational energy (Hartree): 0.099412
Internal energy at 0 K (Hartree): -395.689285
Internal energy at 298.15 K (Hartree): -395.679984
Enthalpy at 298.15 K (Hartree): -395.67904
Free energy at 298.15 K (Hartree): -395.724404
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1478.226088845
Atomization energy at 298.15 K (kcal/mol): -1484.833131106
Atomization enthalpy at 298.15 K (kcal/mol): -1492.537059099
Atomization free energy at 298.15 K (kcal/mol): -1383.767786584