Molecule SMILES: NC1=NC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.1407, 2.03436, 1.04309
Dipole moment mu (Debye): 4.4949
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1029.0223
Zero-point vibrational energy (Hartree): 0.07769
Internal energy at 0 K (Hartree): -506.017524
Internal energy at 298.15 K (Hartree): -506.00967
Enthalpy at 298.15 K (Hartree): -506.008725
Free energy at 298.15 K (Hartree): -506.050952
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1274.514077121
Atomization energy at 298.15 K (kcal/mol): -1280.25013689
Atomization enthalpy at 298.15 K (kcal/mol): -1286.767445364
Atomization free energy at 298.15 K (kcal/mol): -1191.597547897