Molecule SMILES: c1(=O)n(nno1)C(=N)N
Rotational constants A, B, C (GHz): 2.96452, 1.658, 1.06767
Dipole moment mu (Debye): 5.2557
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1007.1673
Zero-point vibrational energy (Hartree): 0.077425
Internal energy at 0 K (Hartree): -502.100592
Internal energy at 298.15 K (Hartree): -502.093039
Enthalpy at 298.15 K (Hartree): -502.092095
Free energy at 298.15 K (Hartree): -502.133329
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1165.764884894
Atomization energy at 298.15 K (kcal/mol): -1171.689197363
Atomization enthalpy at 298.15 K (kcal/mol): -1178.207133346
Atomization free energy at 298.15 K (kcal/mol): -1082.054556785