Molecule SMILES: CNc1coc(n1)CN
Rotational constants A, B, C (GHz): 5.1223, 0.85482, 0.79002
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1484.6661
Zero-point vibrational energy (Hartree): 0.149069
Internal energy at 0 K (Hartree): -435.286137
Internal energy at 298.15 K (Hartree): -435.276912
Enthalpy at 298.15 K (Hartree): -435.275968
Free energy at 298.15 K (Hartree): -435.321101
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1715.394997922
Atomization energy at 298.15 K (kcal/mol): -1725.603314334
Atomization enthalpy at 298.15 K (kcal/mol): -1735.679226347
Atomization free energy at 298.15 K (kcal/mol): -1593.84148455