Molecule SMILES: C#Cc1cc(oc1)C#N
Rotational constants A, B, C (GHz): 6.5236, 0.90408, 0.79403
Dipole moment mu (Debye): 4.2601
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1309.466
Zero-point vibrational energy (Hartree): 0.077687
Internal energy at 0 K (Hartree): -398.357365
Internal energy at 298.15 K (Hartree): -398.349934
Enthalpy at 298.15 K (Hartree): -398.348989
Free energy at 298.15 K (Hartree): -398.389503
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1431.1610313181
Atomization energy at 298.15 K (kcal/mol): -1437.1650374301
Atomization enthalpy at 298.15 K (kcal/mol): -1443.682345904
Atomization free energy at 298.15 K (kcal/mol): -1348.563276666