Molecule SMILES: CC1CC2=NC(O)=NN12
Rotational constants A, B, C (GHz): 4.7006, 1.1735, 0.97928
Dipole moment mu (Debye): 3.7855
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1176.8505
Zero-point vibrational energy (Hartree): 0.126049
Internal energy at 0 K (Hartree): -434.063642
Internal energy at 298.15 K (Hartree): -434.056
Enthalpy at 298.15 K (Hartree): -434.055056
Free energy at 298.15 K (Hartree): -434.095988
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1576.1200028811
Atomization energy at 298.15 K (kcal/mol): -1585.544560552
Atomization enthalpy at 298.15 K (kcal/mol): -1594.434480555
Atomization free energy at 298.15 K (kcal/mol): -1466.294632719