Molecule SMILES: C1N=CNC=NCC#C1
Rotational constants A, B, C (GHz): 2.70313, 1.71929, 1.0864
Dipole moment mu (Debye): 0.946
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1055.1072
Zero-point vibrational energy (Hartree): 0.126194
Internal energy at 0 K (Hartree): -396.846518
Internal energy at 298.15 K (Hartree): -396.838782
Enthalpy at 298.15 K (Hartree): -396.837838
Free energy at 298.15 K (Hartree): -396.878531
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1576.548591528
Atomization energy at 298.15 K (kcal/mol): -1585.914790862
Atomization enthalpy at 298.15 K (kcal/mol): -1594.804710865
Atomization free energy at 298.15 K (kcal/mol): -1466.770284541