Molecule SMILES: C#Cc1c[nH]cc1C#C
Rotational constants A, B, C (GHz): 1.99232, 1.86079, 0.96215
Dipole moment mu (Debye): 3.2265
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1142.6509
Zero-point vibrational energy (Hartree): 0.100456
Internal energy at 0 K (Hartree): -362.390485
Internal energy at 298.15 K (Hartree): -362.382389
Enthalpy at 298.15 K (Hartree): -362.381445
Free energy at 298.15 K (Hartree): -362.422939
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1588.277362247
Atomization energy at 298.15 K (kcal/mol): -1595.641807871
Atomization enthalpy at 298.15 K (kcal/mol): -1603.345735864
Atomization free energy at 298.15 K (kcal/mol): -1492.762962339