Molecule SMILES: C#CC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 4.29778, 1.27294, 1.06225
Dipole moment mu (Debye): 3.4694
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1077.9642
Zero-point vibrational energy (Hartree): 0.10246
Internal energy at 0 K (Hartree): -395.673088
Internal energy at 298.15 K (Hartree): -395.665923
Enthalpy at 298.15 K (Hartree): -395.664979
Free energy at 298.15 K (Hartree): -395.705301
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1468.062325572
Atomization energy at 298.15 K (kcal/mol): -1476.0097270571
Atomization enthalpy at 298.15 K (kcal/mol): -1483.71365505
Atomization free energy at 298.15 K (kcal/mol): -1371.7804821571