Molecule SMILES: OCC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 3.24325, 1.47055, 1.1008
Dipole moment mu (Debye): 2.6333
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1063.1204
Zero-point vibrational energy (Hartree): 0.126964
Internal energy at 0 K (Hartree): -434.045191
Internal energy at 298.15 K (Hartree): -434.037728
Enthalpy at 298.15 K (Hartree): -434.036784
Free energy at 298.15 K (Hartree): -434.078018
Heat capacity at 298.15 K (cal/mol K): 27.433
Atomization energy at 0 K (kcal/mol): -1564.541834322
Atomization energy at 298.15 K (kcal/mol): -1574.078716104
Atomization enthalpy at 298.15 K (kcal/mol): -1582.968636107
Atomization free energy at 298.15 K (kcal/mol): -1455.018295989