Molecule SMILES: CNC(CN)(CN)C#N
Rotational constants A, B, C (GHz): 1.74445, 1.52493, 1.07556
Dipole moment mu (Debye): 3.923
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1250.3311
Zero-point vibrational energy (Hartree): 0.183018
Internal energy at 0 K (Hartree): -416.569653
Internal energy at 298.15 K (Hartree): -416.558686
Enthalpy at 298.15 K (Hartree): -416.557742
Free energy at 298.15 K (Hartree): -416.605764
Heat capacity at 298.15 K (cal/mol K): 39.284
Atomization energy at 0 K (kcal/mol): -1880.690281157
Atomization energy at 298.15 K (kcal/mol): -1892.4711351231
Atomization enthalpy at 298.15 K (kcal/mol): -1904.326035151
Atomization free energy at 298.15 K (kcal/mol): -1739.747994703