Molecule SMILES: NC(C#C)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.33141, 1.116, 1.03327
Dipole moment mu (Debye): 0.925
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1179.6748
Zero-point vibrational energy (Hartree): 0.114424
Internal energy at 0 K (Hartree): -412.942413
Internal energy at 298.15 K (Hartree): -412.934116
Enthalpy at 298.15 K (Hartree): -412.933172
Free energy at 298.15 K (Hartree): -412.976458
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1488.119395739
Atomization energy at 298.15 K (kcal/mol): -1496.244382271
Atomization enthalpy at 298.15 K (kcal/mol): -1504.541306269
Atomization free energy at 298.15 K (kcal/mol): -1385.993561007