Molecule SMILES: c1nc2n(n1)nc(o2)N
Rotational constants A, B, C (GHz): 5.63999, 1.4238, 1.13787
Dipole moment mu (Debye): 4.6997
Isotropic polarizability alpha (Bohr^3): 61.65
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 962.6491
Zero-point vibrational energy (Hartree): 0.081257
Internal energy at 0 K (Hartree): -464.985007
Internal energy at 298.15 K (Hartree): -464.978695
Enthalpy at 298.15 K (Hartree): -464.977751
Free energy at 298.15 K (Hartree): -465.015636
Heat capacity at 298.15 K (cal/mol K): 24.043
Atomization energy at 0 K (kcal/mol): -1229.910109892
Atomization energy at 298.15 K (kcal/mol): -1236.613788539
Atomization enthalpy at 298.15 K (kcal/mol): -1243.131724522
Atomization free energy at 298.15 K (kcal/mol): -1145.133016483