Molecule SMILES: C#CCNC(C#N)C#N
Rotational constants A, B, C (GHz): 2.90636, 1.10942, 0.82985
Dipole moment mu (Debye): 4.3215
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1291.4896
Zero-point vibrational energy (Hartree): 0.099231
Internal energy at 0 K (Hartree): -395.685988
Internal energy at 298.15 K (Hartree): -395.676632
Enthalpy at 298.15 K (Hartree): -395.675687
Free energy at 298.15 K (Hartree): -395.721481
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1476.157191672
Atomization energy at 298.15 K (kcal/mol): -1482.729720938
Atomization enthalpy at 298.15 K (kcal/mol): -1490.433021422
Atomization free energy at 298.15 K (kcal/mol): -1381.933577777