Molecule SMILES: CNc1cn(nc1N)C
Rotational constants A, B, C (GHz): 2.44962, 1.34877, 0.8832
Dipole moment mu (Debye): 1.5661
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1325.4707
Zero-point vibrational energy (Hartree): 0.160657
Internal energy at 0 K (Hartree): -415.396206
Internal energy at 298.15 K (Hartree): -415.386567
Enthalpy at 298.15 K (Hartree): -415.385623
Free energy at 298.15 K (Hartree): -415.430931
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1772.193347548
Atomization energy at 298.15 K (kcal/mol): -1783.030427978
Atomization enthalpy at 298.15 K (kcal/mol): -1793.699335996
Atomization free energy at 298.15 K (kcal/mol): -1643.752295392