Molecule SMILES: C(C#N)NC(=N)C#N
Rotational constants A, B, C (GHz): 5.49301, 0.99379, 0.84895
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1216.4427
Zero-point vibrational energy (Hartree): 0.083818
Internal energy at 0 K (Hartree): -373.71996
Internal energy at 298.15 K (Hartree): -373.711759
Enthalpy at 298.15 K (Hartree): -373.710815
Free energy at 298.15 K (Hartree): -373.753952
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1252.718807024
Atomization energy at 298.15 K (kcal/mol): -1258.237748679
Atomization enthalpy at 298.15 K (kcal/mol): -1264.756312171
Atomization free energy at 298.15 K (kcal/mol): -1173.057794492