Molecule SMILES: CNC(=NCC#N)C#N
Rotational constants A, B, C (GHz): 2.13196, 1.10891, 0.78798
Dipole moment mu (Debye): 5.5353
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1406.0302
Zero-point vibrational energy (Hartree): 0.111268
Internal energy at 0 K (Hartree): -413.006381
Internal energy at 298.15 K (Hartree): -412.99634
Enthalpy at 298.15 K (Hartree): -412.995396
Free energy at 298.15 K (Hartree): -413.043013
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1528.259891451
Atomization energy at 298.15 K (kcal/mol): -1535.290502287
Atomization enthalpy at 298.15 K (kcal/mol): -1543.587426285
Atomization free energy at 298.15 K (kcal/mol): -1427.757422502