Molecule SMILES: NC1=NC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.08907, 2.01984, 1.02706
Dipole moment mu (Debye): 4.323
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1054.2808
Zero-point vibrational energy (Hartree): 0.09153
Internal energy at 0 K (Hartree): -486.154156
Internal energy at 298.15 K (Hartree): -486.146513
Enthalpy at 298.15 K (Hartree): -486.145569
Free energy at 298.15 K (Hartree): -486.186549
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1347.980948314
Atomization energy at 298.15 K (kcal/mol): -1354.737965226
Atomization enthalpy at 298.15 K (kcal/mol): -1361.848897214
Atomization free energy at 298.15 K (kcal/mol): -1257.677383142