Molecule SMILES: C#CCC(C#N)C#N
Rotational constants A, B, C (GHz): 3.26739, 1.44242, 1.04204
Dipole moment mu (Debye): 4.0395
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1039.4273
Zero-point vibrational energy (Hartree): 0.082197
Internal energy at 0 K (Hartree): -340.365439
Internal energy at 298.15 K (Hartree): -340.357312
Enthalpy at 298.15 K (Hartree): -340.356368
Free energy at 298.15 K (Hartree): -340.398506
Heat capacity at 298.15 K (cal/mol K): 27.897
Atomization energy at 0 K (kcal/mol): -1327.804651437
Atomization energy at 298.15 K (kcal/mol): -1333.371283776
Atomization enthalpy at 298.15 K (kcal/mol): -1339.889847268
Atomization free energy at 298.15 K (kcal/mol): -1248.1794069181