Molecule SMILES: NC1=NC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.09824, 2.0063, 1.02568
Dipole moment mu (Debye): 5.6494
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1054.851
Zero-point vibrational energy (Hartree): 0.090966
Internal energy at 0 K (Hartree): -486.148127
Internal energy at 298.15 K (Hartree): -486.140291
Enthalpy at 298.15 K (Hartree): -486.139347
Free energy at 298.15 K (Hartree): -486.180945
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1344.197696553
Atomization energy at 298.15 K (kcal/mol): -1350.833604228
Atomization enthalpy at 298.15 K (kcal/mol): -1357.944536216
Atomization free energy at 298.15 K (kcal/mol): -1254.160822706