Molecule SMILES: CNc1ncnc(n1)N
Rotational constants A, B, C (GHz): 4.0029, 1.19481, 0.92571
Dipole moment mu (Debye): 2.2964
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1223.6641
Zero-point vibrational energy (Hartree): 0.127406
Internal energy at 0 K (Hartree): -430.332122
Internal energy at 298.15 K (Hartree): -430.323579
Enthalpy at 298.15 K (Hartree): -430.322634
Free energy at 298.15 K (Hartree): -430.366249
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1583.718509362
Atomization energy at 298.15 K (kcal/mol): -1592.577053915
Atomization enthalpy at 298.15 K (kcal/mol): -1601.466346409
Atomization free energy at 298.15 K (kcal/mol): -1474.650542563