Molecule SMILES: CC1=NC(=N)N=C(O)O1
Rotational constants A, B, C (GHz): 2.05126, 1.97822, 1.01336
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1097.4116
Zero-point vibrational energy (Hartree): 0.101816
Internal energy at 0 K (Hartree): -470.058723
Internal energy at 298.15 K (Hartree): -470.051024
Enthalpy at 298.15 K (Hartree): -470.05008
Free energy at 298.15 K (Hartree): -470.091297
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1436.700053261
Atomization energy at 298.15 K (kcal/mol): -1444.311109922
Atomization enthalpy at 298.15 K (kcal/mol): -1452.015037915
Atomization free energy at 298.15 K (kcal/mol): -1340.132693251