Molecule SMILES: NC1=NC(O)=NOC1=N
Rotational constants A, B, C (GHz): 3.22832, 1.50665, 1.02724
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1053.4737
Zero-point vibrational energy (Hartree): 0.090447
Internal energy at 0 K (Hartree): -486.066788
Internal energy at 298.15 K (Hartree): -486.059305
Enthalpy at 298.15 K (Hartree): -486.058361
Free energy at 298.15 K (Hartree): -486.098735
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1293.156742002
Atomization energy at 298.15 K (kcal/mol): -1300.014160354
Atomization enthalpy at 298.15 K (kcal/mol): -1307.125092342
Atomization free energy at 298.15 K (kcal/mol): -1202.573307816