Molecule SMILES: CNc1ncnn1C
Rotational constants A, B, C (GHz): 3.54714, 1.92721, 1.27074
Dipole moment mu (Debye): 3.8436
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 941.6989
Zero-point vibrational energy (Hartree): 0.132488
Internal energy at 0 K (Hartree): -376.125575
Internal energy at 298.15 K (Hartree): -376.117465
Enthalpy at 298.15 K (Hartree): -376.116521
Free energy at 298.15 K (Hartree): -376.158526
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1506.560630231
Atomization energy at 298.15 K (kcal/mol): -1515.690886181
Atomization enthalpy at 298.15 K (kcal/mol): -1524.581433693
Atomization free energy at 298.15 K (kcal/mol): -1399.504457286