Molecule SMILES: CC1CN2N=NC(O)=C12
Rotational constants A, B, C (GHz): 2.84949, 1.52582, 1.05624
Dipole moment mu (Debye): 3.964
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1107.7896
Zero-point vibrational energy (Hartree): 0.125713
Internal energy at 0 K (Hartree): -434.02981
Internal energy at 298.15 K (Hartree): -434.022112
Enthalpy at 298.15 K (Hartree): -434.021168
Free energy at 298.15 K (Hartree): -434.062161
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1554.890118393
Atomization energy at 298.15 K (kcal/mol): -1564.27953556
Atomization enthalpy at 298.15 K (kcal/mol): -1573.169455563
Atomization free energy at 298.15 K (kcal/mol): -1445.067885776