Molecule SMILES: C#CCN=C(CC#N)N
Rotational constants A, B, C (GHz): 3.45102, 0.88747, 0.77653
Dipole moment mu (Debye): 2.5477
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1436.9965
Zero-point vibrational energy (Hartree): 0.122656
Internal energy at 0 K (Hartree): -396.911384
Internal energy at 298.15 K (Hartree): -396.90177
Enthalpy at 298.15 K (Hartree): -396.900826
Free energy at 298.15 K (Hartree): -396.946723
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1617.252590322
Atomization energy at 298.15 K (kcal/mol): -1625.440327754
Atomization enthalpy at 298.15 K (kcal/mol): -1634.330247757
Atomization free energy at 298.15 K (kcal/mol): -1509.561378269