Molecule SMILES: CC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 4.86672, 1.89645, 1.4718
Dipole moment mu (Debye): 3.8606
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 840.4113
Zero-point vibrational energy (Hartree): 0.121481
Internal energy at 0 K (Hartree): -358.835713
Internal energy at 298.15 K (Hartree): -358.829131
Enthalpy at 298.15 K (Hartree): -358.828187
Free energy at 298.15 K (Hartree): -358.866779
Heat capacity at 298.15 K (cal/mol K): 24.299
Atomization energy at 0 K (kcal/mol): -1473.616407731
Atomization energy at 298.15 K (kcal/mol): -1482.8175721981
Atomization enthalpy at 298.15 K (kcal/mol): -1491.115123705
Atomization free energy at 298.15 K (kcal/mol): -1372.3709681261