Molecule SMILES: c12c(onc1nno2)N
Rotational constants A, B, C (GHz): 3.70851, 1.66608, 1.15067
Dipole moment mu (Debye): 4.8827
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 929.6429
Zero-point vibrational energy (Hartree): 0.066324
Internal energy at 0 K (Hartree): -484.780163
Internal energy at 298.15 K (Hartree): -484.773562
Enthalpy at 298.15 K (Hartree): -484.772618
Free energy at 298.15 K (Hartree): -484.811023
Heat capacity at 298.15 K (cal/mol K): 25.064
Atomization energy at 0 K (kcal/mol): -1113.639594791
Atomization energy at 298.15 K (kcal/mol): -1119.2733705931
Atomization enthalpy at 298.15 K (kcal/mol): -1125.1983105711
Atomization free energy at 298.15 K (kcal/mol): -1035.745020094