Molecule SMILES: c1c2c(ncn1)nno2
Rotational constants A, B, C (GHz): 4.20232, 1.75914, 1.24004
Dipole moment mu (Debye): 1.9198
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 871.8091
Zero-point vibrational energy (Hartree): 0.06844
Internal energy at 0 K (Hartree): -447.734857
Internal energy at 298.15 K (Hartree): -447.729136
Enthalpy at 298.15 K (Hartree): -447.728192
Free energy at 298.15 K (Hartree): -447.764933
Heat capacity at 298.15 K (cal/mol K): 21.889
Atomization energy at 0 K (kcal/mol): -1221.8855248
Atomization energy at 298.15 K (kcal/mol): -1228.072136031
Atomization enthalpy at 298.15 K (kcal/mol): -1233.997076009
Atomization free energy at 298.15 K (kcal/mol): -1143.755006719