Molecule SMILES: CC1=CC(O)=NNC1=N
Rotational constants A, B, C (GHz): 3.09079, 1.39341, 0.96606
Dipole moment mu (Debye): 1.6935
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1162.2842
Zero-point vibrational energy (Hartree): 0.125803
Internal energy at 0 K (Hartree): -434.095148
Internal energy at 298.15 K (Hartree): -434.087111
Enthalpy at 298.15 K (Hartree): -434.086166
Free energy at 298.15 K (Hartree): -434.127518
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1595.890301435
Atomization energy at 298.15 K (kcal/mol): -1605.066993051
Atomization enthalpy at 298.15 K (kcal/mol): -1613.956285545
Atomization free energy at 298.15 K (kcal/mol): -1486.0799914891