Molecule SMILES: NC1(CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.85006, 1.80472, 1.73165
Dipole moment mu (Debye): 5.6395
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 841.8208
Zero-point vibrational energy (Hartree): 0.10805
Internal energy at 0 K (Hartree): -374.891639
Internal energy at 298.15 K (Hartree): -374.883782
Enthalpy at 298.15 K (Hartree): -374.882838
Free energy at 298.15 K (Hartree): -374.923725
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1360.106304721
Atomization energy at 298.15 K (kcal/mol): -1367.61821496
Atomization enthalpy at 298.15 K (kcal/mol): -1375.322770462
Atomization free energy at 298.15 K (kcal/mol): -1265.878298263