Molecule SMILES: NC1=NC(=N)OC(O)=C1
Rotational constants A, B, C (GHz): 2.13039, 1.84863, 0.98998
Dipole moment mu (Debye): 4.5477
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1102.4738
Zero-point vibrational energy (Hartree): 0.101678
Internal energy at 0 K (Hartree): -470.05814
Internal energy at 298.15 K (Hartree): -470.050228
Enthalpy at 298.15 K (Hartree): -470.049284
Free energy at 298.15 K (Hartree): -470.090481
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1436.334215514
Atomization energy at 298.15 K (kcal/mol): -1443.811612758
Atomization enthalpy at 298.15 K (kcal/mol): -1451.515540751
Atomization free energy at 298.15 K (kcal/mol): -1339.620645907