Molecule SMILES: CNc1ncncn1
Rotational constants A, B, C (GHz): 5.54144, 1.65373, 1.28384
Dipole moment mu (Debye): 2.8746
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 903.5976
Zero-point vibrational energy (Hartree): 0.110397
Internal energy at 0 K (Hartree): -374.965826
Internal energy at 298.15 K (Hartree): -374.958664
Enthalpy at 298.15 K (Hartree): -374.95772
Free energy at 298.15 K (Hartree): -374.998449
Heat capacity at 298.15 K (cal/mol K): 24.745
Atomization energy at 0 K (kcal/mol): -1406.659314904
Atomization energy at 298.15 K (kcal/mol): -1414.607343898
Atomization enthalpy at 298.15 K (kcal/mol): -1422.3118994
Atomization free energy at 298.15 K (kcal/mol): -1312.768280779