Molecule SMILES: OC1=NC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.1496, 2.03442, 1.04521
Dipole moment mu (Debye): 2.7967
Isotropic polarizability alpha (Bohr^3): 57.06
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1009.1763
Zero-point vibrational energy (Hartree): 0.066003
Internal energy at 0 K (Hartree): -525.886733
Internal energy at 298.15 K (Hartree): -525.879714
Enthalpy at 298.15 K (Hartree): -525.87877
Free energy at 298.15 K (Hartree): -525.918893
Heat capacity at 298.15 K (cal/mol K): 25.434
Atomization energy at 0 K (kcal/mol): -1204.7124859971
Atomization energy at 298.15 K (kcal/mol): -1210.083963037
Atomization enthalpy at 298.15 K (kcal/mol): -1216.008903015
Atomization free energy at 298.15 K (kcal/mol): -1127.737839494