Molecule SMILES: N=C1NC2=C(NN=C2)O1
Rotational constants A, B, C (GHz): 5.40052, 1.34239, 1.07552
Dipole moment mu (Debye): 0.8206
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1014.3739
Zero-point vibrational energy (Hartree): 0.092529
Internal energy at 0 K (Hartree): -448.932748
Internal energy at 298.15 K (Hartree): -448.925922
Enthalpy at 298.15 K (Hartree): -448.924978
Free energy at 298.15 K (Hartree): -448.963972
Heat capacity at 298.15 K (cal/mol K): 26.061
Atomization energy at 0 K (kcal/mol): -1345.721288405
Atomization energy at 298.15 K (kcal/mol): -1352.991607679
Atomization enthalpy at 298.15 K (kcal/mol): -1360.102539667
Atomization free energy at 298.15 K (kcal/mol): -1254.940188884