Molecule SMILES: c1cc(oc1)C#CC#N
Rotational constants A, B, C (GHz): 9.24379, 0.68739, 0.63981
Dipole moment mu (Debye): 5.9886
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1592.3652
Zero-point vibrational energy (Hartree): 0.078899
Internal energy at 0 K (Hartree): -398.366814
Internal energy at 298.15 K (Hartree): -398.359547
Enthalpy at 298.15 K (Hartree): -398.358603
Free energy at 298.15 K (Hartree): -398.399343
Heat capacity at 298.15 K (cal/mol K): 26.046
Atomization energy at 0 K (kcal/mol): -1437.090363859
Atomization energy at 298.15 K (kcal/mol): -1443.1972814471
Atomization enthalpy at 298.15 K (kcal/mol): -1449.71521743
Atomization free energy at 298.15 K (kcal/mol): -1354.737965226