Molecule SMILES: c1c(n2c(o1)ncn2)N
Rotational constants A, B, C (GHz): 3.37351, 1.87015, 1.20468
Dipole moment mu (Debye): 4.4037
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 925.7376
Zero-point vibrational energy (Hartree): 0.092862
Internal energy at 0 K (Hartree): -448.938324
Internal energy at 298.15 K (Hartree): -448.931714
Enthalpy at 298.15 K (Hartree): -448.93077
Free energy at 298.15 K (Hartree): -448.969236
Heat capacity at 298.15 K (cal/mol K): 25.345
Atomization energy at 0 K (kcal/mol): -1349.220278589
Atomization energy at 298.15 K (kcal/mol): -1356.626139807
Atomization enthalpy at 298.15 K (kcal/mol): -1363.737071795
Atomization free energy at 298.15 K (kcal/mol): -1258.24339626