Molecule SMILES: [NH3+]C1CC1[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.1131, 1.35359, 0.93213
Dipole moment mu (Debye): 5.9425
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1239.9425
Zero-point vibrational energy (Hartree): 0.124702
Internal energy at 0 K (Hartree): -396.926881
Internal energy at 298.15 K (Hartree): -396.917941
Enthalpy at 298.15 K (Hartree): -396.916997
Free energy at 298.15 K (Hartree): -396.961255
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1626.977097295
Atomization energy at 298.15 K (kcal/mol): -1635.5877757931
Atomization enthalpy at 298.15 K (kcal/mol): -1644.477695796
Atomization free energy at 298.15 K (kcal/mol): -1518.6803390571