Molecule SMILES: CN=C(C#N)N
Rotational constants A, B, C (GHz): 8.69706, 2.39967, 1.90493
Dipole moment mu (Debye): 5.1006
Isotropic polarizability alpha (Bohr^3): 50.92
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 616.0271
Zero-point vibrational energy (Hartree): 0.084203
Internal energy at 0 K (Hartree): -281.480993
Internal energy at 298.15 K (Hartree): -281.474271
Enthalpy at 298.15 K (Hartree): -281.473326
Free energy at 298.15 K (Hartree): -281.51108
Heat capacity at 298.15 K (cal/mol K): 22.896
Atomization energy at 0 K (kcal/mol): -1059.065137061
Atomization energy at 298.15 K (kcal/mol): -1064.622984274
Atomization enthalpy at 298.15 K (kcal/mol): -1070.54917927
Atomization free energy at 298.15 K (kcal/mol): -988.830564727