Molecule SMILES: N#CC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 4.3874, 1.27161, 1.06045
Dipole moment mu (Debye): 3.2364
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1053.2278
Zero-point vibrational energy (Hartree): 0.092005
Internal energy at 0 K (Hartree): -411.77462
Internal energy at 298.15 K (Hartree): -411.767807
Enthalpy at 298.15 K (Hartree): -411.766863
Free energy at 298.15 K (Hartree): -411.806617
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1383.170398016
Atomization energy at 298.15 K (kcal/mol): -1390.449502416
Atomization enthalpy at 298.15 K (kcal/mol): -1397.560434404
Atomization free energy at 298.15 K (kcal/mol): -1293.130386624