Molecule SMILES: c1c(oc2n1ncn2)N
Rotational constants A, B, C (GHz): 5.52036, 1.37538, 1.10269
Dipole moment mu (Debye): 4.9987
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1001.9161
Zero-point vibrational energy (Hartree): 0.092659
Internal energy at 0 K (Hartree): -448.940943
Internal energy at 298.15 K (Hartree): -448.934289
Enthalpy at 298.15 K (Hartree): -448.933345
Free energy at 298.15 K (Hartree): -448.97195
Heat capacity at 298.15 K (cal/mol K): 25.333
Atomization energy at 0 K (kcal/mol): -1350.86372466
Atomization energy at 298.15 K (kcal/mol): -1358.241975482
Atomization enthalpy at 298.15 K (kcal/mol): -1365.35290747
Atomization free energy at 298.15 K (kcal/mol): -1259.946455686