Molecule SMILES: CN1N=NC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.32092, 1.54032, 1.05924
Dipole moment mu (Debye): 3.9524
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1037.8766
Zero-point vibrational energy (Hartree): 0.088863
Internal energy at 0 K (Hartree): -486.056858
Internal energy at 298.15 K (Hartree): -486.049174
Enthalpy at 298.15 K (Hartree): -486.04823
Free energy at 298.15 K (Hartree): -486.08969
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1286.925577632
Atomization energy at 298.15 K (kcal/mol): -1293.656866675
Atomization enthalpy at 298.15 K (kcal/mol): -1300.767798663
Atomization free energy at 298.15 K (kcal/mol): -1196.897488911