Molecule SMILES: OC1CNC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.03984, 1.6123, 1.0983
Dipole moment mu (Debye): 3.2831
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1045.9927
Zero-point vibrational energy (Hartree): 0.128211
Internal energy at 0 K (Hartree): -434.061184
Internal energy at 298.15 K (Hartree): -434.053823
Enthalpy at 298.15 K (Hartree): -434.052878
Free energy at 298.15 K (Hartree): -434.09312
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1574.5775857591
Atomization energy at 298.15 K (kcal/mol): -1584.1784734591
Atomization enthalpy at 298.15 K (kcal/mol): -1593.067765953
Atomization free energy at 298.15 K (kcal/mol): -1464.4949369071