Molecule SMILES: C#Cc1cocc1C#C
Rotational constants A, B, C (GHz): 1.98549, 1.86779, 0.96242
Dipole moment mu (Debye): 0.2382
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1126.6133
Zero-point vibrational energy (Hartree): 0.087907
Internal energy at 0 K (Hartree): -382.254135
Internal energy at 298.15 K (Hartree): -382.246302
Enthalpy at 298.15 K (Hartree): -382.245358
Free energy at 298.15 K (Hartree): -382.286502
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1514.9874485921
Atomization energy at 298.15 K (kcal/mol): -1521.6283763391
Atomization enthalpy at 298.15 K (kcal/mol): -1528.739308327
Atomization free energy at 298.15 K (kcal/mol): -1426.156019534