Molecule SMILES: NC1=NC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.13893, 2.04095, 1.0444
Dipole moment mu (Debye): 4.9597
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1027.5341
Zero-point vibrational energy (Hartree): 0.077976
Internal energy at 0 K (Hartree): -506.016184
Internal energy at 298.15 K (Hartree): -506.008525
Enthalpy at 298.15 K (Hartree): -506.007581
Free energy at 298.15 K (Hartree): -506.049036
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1273.6732150611
Atomization energy at 298.15 K (kcal/mol): -1279.531639085
Atomization enthalpy at 298.15 K (kcal/mol): -1286.049575068
Atomization free energy at 298.15 K (kcal/mol): -1190.395240653