Molecule SMILES: NC1=CNC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.2863, 1.45115, 1.00818
Dipole moment mu (Debye): 4.2468
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1088.2665
Zero-point vibrational energy (Hartree): 0.102525
Internal energy at 0 K (Hartree): -470.063311
Internal energy at 298.15 K (Hartree): -470.055398
Enthalpy at 298.15 K (Hartree): -470.054454
Free energy at 298.15 K (Hartree): -470.095893
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1439.579064553
Atomization energy at 298.15 K (kcal/mol): -1447.055834288
Atomization enthalpy at 298.15 K (kcal/mol): -1454.759762281
Atomization free energy at 298.15 K (kcal/mol): -1343.016724615