Molecule SMILES: NC1=C(O)OC(=N)C=N1
Rotational constants A, B, C (GHz): 3.08243, 1.49593, 1.00848
Dipole moment mu (Debye): 3.316
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1274
Electronic spatial extent r2 (Bohr^2): 1088.758
Zero-point vibrational energy (Hartree): 0.10099
Internal energy at 0 K (Hartree): -470.021675
Internal energy at 298.15 K (Hartree): -470.013556
Enthalpy at 298.15 K (Hartree): -470.012612
Free energy at 298.15 K (Hartree): -470.054207
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1413.4520998291
Atomization energy at 298.15 K (kcal/mol): -1420.79960271
Atomization enthalpy at 298.15 K (kcal/mol): -1428.503530703
Atomization free energy at 298.15 K (kcal/mol): -1316.858384441