Molecule SMILES: NC12C3C4N3C1C24C#N
Rotational constants A, B, C (GHz): 2.9432, 1.70582, 1.29607
Dipole moment mu (Debye): 4.5595
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 945.9086
Zero-point vibrational energy (Hartree): 0.101458
Internal energy at 0 K (Hartree): -395.611708
Internal energy at 298.15 K (Hartree): -395.604652
Enthalpy at 298.15 K (Hartree): -395.603708
Free energy at 298.15 K (Hartree): -395.643094
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1429.545823152
Atomization energy at 298.15 K (kcal/mol): -1437.561623118
Atomization enthalpy at 298.15 K (kcal/mol): -1445.265551111
Atomization free energy at 298.15 K (kcal/mol): -1332.745029794