Molecule SMILES: NC1=CNC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.10994, 1.47355, 1.00183
Dipole moment mu (Debye): 6.5641
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1093.0154
Zero-point vibrational energy (Hartree): 0.101986
Internal energy at 0 K (Hartree): -470.040158
Internal energy at 298.15 K (Hartree): -470.032188
Enthalpy at 298.15 K (Hartree): -470.031243
Free energy at 298.15 K (Hartree): -470.072867
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1425.0503486761
Atomization energy at 298.15 K (kcal/mol): -1432.491350398
Atomization enthalpy at 298.15 K (kcal/mol): -1440.194650882
Atomization free energy at 298.15 K (kcal/mol): -1328.567702381