Molecule SMILES: OC1=NC(=N)N=C(O)O1
Rotational constants A, B, C (GHz): 2.09037, 2.02587, 1.02881
Dipole moment mu (Debye): 4.7422
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1036.7128
Zero-point vibrational energy (Hartree): 0.079132
Internal energy at 0 K (Hartree): -505.991552
Internal energy at 298.15 K (Hartree): -505.984516
Enthalpy at 298.15 K (Hartree): -505.983571
Free energy at 298.15 K (Hartree): -506.023339
Heat capacity at 298.15 K (cal/mol K): 26.391
Atomization energy at 0 K (kcal/mol): -1258.216413373
Atomization energy at 298.15 K (kcal/mol): -1264.465775504
Atomization enthalpy at 298.15 K (kcal/mol): -1270.983083978
Atomization free energy at 298.15 K (kcal/mol): -1174.27014188