Molecule SMILES: C#CC1(CN=CN1)C#C
Rotational constants A, B, C (GHz): 2.23617, 1.63875, 1.21017
Dipole moment mu (Debye): 2.258
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1052.5134
Zero-point vibrational energy (Hartree): 0.111373
Internal energy at 0 K (Hartree): -379.598604
Internal energy at 298.15 K (Hartree): -379.590177
Enthalpy at 298.15 K (Hartree): -379.589233
Free energy at 298.15 K (Hartree): -379.631561
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1569.9271165601
Atomization energy at 298.15 K (kcal/mol): -1577.97178194
Atomization enthalpy at 298.15 K (kcal/mol): -1586.268705938
Atomization free energy at 298.15 K (kcal/mol): -1467.734765874