Molecule SMILES: CNC(=N)C#N
Rotational constants A, B, C (GHz): 8.75975, 2.3713, 1.88895
Dipole moment mu (Debye): 3.0753
Isotropic polarizability alpha (Bohr^3): 50.21
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 618.7695
Zero-point vibrational energy (Hartree): 0.084889
Internal energy at 0 K (Hartree): -281.484877
Internal energy at 298.15 K (Hartree): -281.478065
Enthalpy at 298.15 K (Hartree): -281.477121
Free energy at 298.15 K (Hartree): -281.515408
Heat capacity at 298.15 K (cal/mol K): 22.345
Atomization energy at 0 K (kcal/mol): -1061.502382017
Atomization energy at 298.15 K (kcal/mol): -1067.00375342
Atomization enthalpy at 298.15 K (kcal/mol): -1072.930575925
Atomization free energy at 298.15 K (kcal/mol): -991.546423679