Molecule SMILES: C1C2OC3=C(NN=N3)C12
Rotational constants A, B, C (GHz): 4.21735, 1.63762, 1.28783
Dipole moment mu (Debye): 5.7029
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 914.8311
Zero-point vibrational energy (Hartree): 0.104375
Internal energy at 0 K (Hartree): -432.825859
Internal energy at 298.15 K (Hartree): -432.819848
Enthalpy at 298.15 K (Hartree): -432.818904
Free energy at 298.15 K (Hartree): -432.856151
Heat capacity at 298.15 K (cal/mol K): 24.317
Atomization energy at 0 K (kcal/mol): -1427.251650248
Atomization energy at 298.15 K (kcal/mol): -1435.92256961
Atomization enthalpy at 298.15 K (kcal/mol): -1443.626497603
Atomization free energy at 298.15 K (kcal/mol): -1329.508338372