Molecule SMILES: C(C#N)N=C(C#N)N
Rotational constants A, B, C (GHz): 5.43547, 1.18292, 1.04881
Dipole moment mu (Debye): 2.8987
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1042.6758
Zero-point vibrational energy (Hartree): 0.083636
Internal energy at 0 K (Hartree): -373.71965
Internal energy at 298.15 K (Hartree): -373.711612
Enthalpy at 298.15 K (Hartree): -373.710668
Free energy at 298.15 K (Hartree): -373.752555
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1252.524279234
Atomization energy at 298.15 K (kcal/mol): -1258.145504856
Atomization enthalpy at 298.15 K (kcal/mol): -1264.664068348
Atomization free energy at 298.15 K (kcal/mol): -1172.181164419