Molecule SMILES: CNc1nc(nn1C)N
Rotational constants A, B, C (GHz): 2.4177, 1.45786, 0.92193
Dipole moment mu (Debye): 3.1304
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1260.0398
Zero-point vibrational energy (Hartree): 0.149428
Internal energy at 0 K (Hartree): -431.475387
Internal energy at 298.15 K (Hartree): -431.465903
Enthalpy at 298.15 K (Hartree): -431.464959
Free energy at 298.15 K (Hartree): -431.509769
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1673.275966333
Atomization energy at 298.15 K (kcal/mol): -1683.321130405
Atomization enthalpy at 298.15 K (kcal/mol): -1693.397042418
Atomization free energy at 298.15 K (kcal/mol): -1550.997052557