Molecule SMILES: C(C#N)C(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.45005, 1.25564, 1.03698
Dipole moment mu (Debye): 3.7198
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.3138
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1139.5871
Zero-point vibrational energy (Hartree): 0.088189
Internal energy at 0 K (Hartree): -411.798864
Internal energy at 298.15 K (Hartree): -411.789692
Enthalpy at 298.15 K (Hartree): -411.788747
Free energy at 298.15 K (Hartree): -411.8331
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1398.383726212
Atomization energy at 298.15 K (kcal/mol): -1404.182536881
Atomization enthalpy at 298.15 K (kcal/mol): -1411.29284136
Atomization free energy at 298.15 K (kcal/mol): -1309.748707471