Molecule SMILES: N=C1CC(N1)(C#C)C#C
Rotational constants A, B, C (GHz): 2.40271, 1.39479, 1.02328
Dipole moment mu (Debye): 2.5263
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1162.7996
Zero-point vibrational energy (Hartree): 0.109892
Internal energy at 0 K (Hartree): -379.58393
Internal energy at 298.15 K (Hartree): -379.575146
Enthalpy at 298.15 K (Hartree): -379.574202
Free energy at 298.15 K (Hartree): -379.617286
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1560.719049494
Atomization energy at 298.15 K (kcal/mol): -1568.539694161
Atomization enthalpy at 298.15 K (kcal/mol): -1576.836618159
Atomization free energy at 298.15 K (kcal/mol): -1458.777074899