Molecule SMILES: C(#N)C(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.53182, 1.53179, 1.53175
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.3963
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1008.4589
Zero-point vibrational energy (Hartree): 0.040767
Internal energy at 0 K (Hartree): -409.37171
Internal energy at 298.15 K (Hartree): -409.363317
Enthalpy at 298.15 K (Hartree): -409.362373
Free energy at 298.15 K (Hartree): -409.405168
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1131.025986654
Atomization energy at 298.15 K (kcal/mol): -1133.759415858
Atomization enthalpy at 298.15 K (kcal/mol): -1138.498363826
Atomization free energy at 298.15 K (kcal/mol): -1068.644689455