Molecule SMILES: NC(=O)C1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.19056, 1.1325, 0.89155
Dipole moment mu (Debye): 0.7494
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1204.1936
Zero-point vibrational energy (Hartree): 0.101568
Internal energy at 0 K (Hartree): -470.065923
Internal energy at 298.15 K (Hartree): -470.057525
Enthalpy at 298.15 K (Hartree): -470.056581
Free energy at 298.15 K (Hartree): -470.099346
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1441.218118061
Atomization energy at 298.15 K (kcal/mol): -1448.390545931
Atomization enthalpy at 298.15 K (kcal/mol): -1456.094473924
Atomization free energy at 298.15 K (kcal/mol): -1345.1835131921