Molecule SMILES: CNC(CN)(C#N)C#N
Rotational constants A, B, C (GHz): 1.75666, 1.37777, 1.28527
Dipole moment mu (Debye): 3.5701
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1160.4314
Zero-point vibrational energy (Hartree): 0.135468
Internal energy at 0 K (Hartree): -414.183886
Internal energy at 298.15 K (Hartree): -414.173844
Enthalpy at 298.15 K (Hartree): -414.1729
Free energy at 298.15 K (Hartree): -414.218709
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1639.303256582
Atomization energy at 298.15 K (kcal/mol): -1648.110345397
Atomization enthalpy at 298.15 K (kcal/mol): -1657.593261405
Atomization free energy at 298.15 K (kcal/mol): -1524.29466208