Molecule SMILES: NC1=NC(=N)N=C(O)O1
Rotational constants A, B, C (GHz): 2.0801, 2.02424, 1.0263
Dipole moment mu (Debye): 4.8591
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1057.5546
Zero-point vibrational energy (Hartree): 0.091379
Internal energy at 0 K (Hartree): -486.118979
Internal energy at 298.15 K (Hartree): -486.111549
Enthalpy at 298.15 K (Hartree): -486.110605
Free energy at 298.15 K (Hartree): -486.150988
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1325.907064221
Atomization energy at 298.15 K (kcal/mol): -1332.79774055
Atomization enthalpy at 298.15 K (kcal/mol): -1339.908672538
Atomization free energy at 298.15 K (kcal/mol): -1235.362535593