Molecule SMILES: c1nc2n(n1)cno2
Rotational constants A, B, C (GHz): 5.77051, 2.4246, 1.70726
Dipole moment mu (Debye): 2.2108
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 656.9102
Zero-point vibrational energy (Hartree): 0.064022
Internal energy at 0 K (Hartree): -409.615051
Internal energy at 298.15 K (Hartree): -409.610184
Enthalpy at 298.15 K (Hartree): -409.60924
Free energy at 298.15 K (Hartree): -409.644042
Heat capacity at 298.15 K (cal/mol K): 18.279
Atomization energy at 0 K (kcal/mol): -1050.554232494
Atomization energy at 298.15 K (kcal/mol): -1056.387556158
Atomization enthalpy at 298.15 K (kcal/mol): -1061.72012764
Atomization free energy at 298.15 K (kcal/mol): -980.869985553