Molecule SMILES: NC1=CNC(OC=N)=C1
Rotational constants A, B, C (GHz): 4.94622, 0.87786, 0.75938
Dipole moment mu (Debye): 2.3547
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1438
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -434.084332
Internal energy at 298.15 K (Hartree): -434.075566
Enthalpy at 298.15 K (Hartree): -434.074621
Free energy at 298.15 K (Hartree): -434.118211
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1589.103164091
Atomization energy at 298.15 K (kcal/mol): -1597.822401646
Atomization enthalpy at 298.15 K (kcal/mol): -1606.71169414
Atomization free energy at 298.15 K (kcal/mol): -1480.239765226