Molecule SMILES: C#Cc1ccc(o1)C#C
Rotational constants A, B, C (GHz): 5.00398, 0.99892, 0.83269
Dipole moment mu (Debye): 0.9283
Isotropic polarizability alpha (Bohr^3): 92.62
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1285.9276
Zero-point vibrational energy (Hartree): 0.087698
Internal energy at 0 K (Hartree): -382.257674
Internal energy at 298.15 K (Hartree): -382.249856
Enthalpy at 298.15 K (Hartree): -382.248912
Free energy at 298.15 K (Hartree): -382.289992
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1517.2082029431
Atomization energy at 298.15 K (kcal/mol): -1523.8585433251
Atomization enthalpy at 298.15 K (kcal/mol): -1530.969475313
Atomization free energy at 298.15 K (kcal/mol): -1428.3460259441