Molecule SMILES: C1C2OC1C1=C2NN=N1
Rotational constants A, B, C (GHz): 4.35901, 1.58955, 1.39669
Dipole moment mu (Debye): 4.4551
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 887.1441
Zero-point vibrational energy (Hartree): 0.104641
Internal energy at 0 K (Hartree): -432.786755
Internal energy at 298.15 K (Hartree): -432.780935
Enthalpy at 298.15 K (Hartree): -432.779991
Free energy at 298.15 K (Hartree): -432.817002
Heat capacity at 298.15 K (cal/mol K): 23.492
Atomization energy at 0 K (kcal/mol): -1402.7135383121
Atomization energy at 298.15 K (kcal/mol): -1411.504311893
Atomization enthalpy at 298.15 K (kcal/mol): -1419.208239886
Atomization free energy at 298.15 K (kcal/mol): -1304.9419885311