Molecule SMILES: CC(C#C)N1C=NN=N1
Rotational constants A, B, C (GHz): 3.43412, 1.244, 1.00087
Dipole moment mu (Debye): 5.8437
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1148.9912
Zero-point vibrational energy (Hartree): 0.112189
Internal energy at 0 K (Hartree): -412.93275
Internal energy at 298.15 K (Hartree): -412.924537
Enthalpy at 298.15 K (Hartree): -412.923593
Free energy at 298.15 K (Hartree): -412.966447
Heat capacity at 298.15 K (cal/mol K): 29.427
Atomization energy at 0 K (kcal/mol): -1482.055776272
Atomization energy at 298.15 K (kcal/mol): -1490.23347356
Atomization enthalpy at 298.15 K (kcal/mol): -1498.530397558
Atomization free energy at 298.15 K (kcal/mol): -1379.7115684081