Molecule SMILES: CNC(CN)C#N
Rotational constants A, B, C (GHz): 3.11621, 2.13805, 1.34454
Dipole moment mu (Debye): 4.7523
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 892.4219
Zero-point vibrational energy (Hartree): 0.137404
Internal energy at 0 K (Hartree): -321.949791
Internal energy at 298.15 K (Hartree): -321.941525
Enthalpy at 298.15 K (Hartree): -321.940581
Free energy at 298.15 K (Hartree): -321.982264
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1448.706810467
Atomization energy at 298.15 K (kcal/mol): -1457.739175013
Atomization enthalpy at 298.15 K (kcal/mol): -1466.630350034
Atomization free energy at 298.15 K (kcal/mol): -1344.100432658