Molecule SMILES: CC(C#C)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.2926, 1.20801, 1.10095
Dipole moment mu (Debye): 2.711
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1131.331
Zero-point vibrational energy (Hartree): 0.112589
Internal energy at 0 K (Hartree): -412.935641
Internal energy at 298.15 K (Hartree): -412.927436
Enthalpy at 298.15 K (Hartree): -412.926492
Free energy at 298.15 K (Hartree): -412.969662
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1483.869904791
Atomization energy at 298.15 K (kcal/mol): -1492.052622151
Atomization enthalpy at 298.15 K (kcal/mol): -1500.349546149
Atomization free energy at 298.15 K (kcal/mol): -1381.7290098431