Molecule SMILES: CNc1c(nn[nH]1)NC
Rotational constants A, B, C (GHz): 2.30211, 1.42235, 0.93615
Dipole moment mu (Debye): 4.6085
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1268.2842
Zero-point vibrational energy (Hartree): 0.14914
Internal energy at 0 K (Hartree): -431.425639
Internal energy at 298.15 K (Hartree): -431.416347
Enthalpy at 298.15 K (Hartree): -431.415403
Free energy at 298.15 K (Hartree): -431.460456
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1642.058648601
Atomization energy at 298.15 K (kcal/mol): -1652.224294401
Atomization enthalpy at 298.15 K (kcal/mol): -1662.300206414
Atomization free energy at 298.15 K (kcal/mol): -1520.05270124