Molecule SMILES: C#Cc1ccoc1C#N
Rotational constants A, B, C (GHz): 2.02597, 1.90041, 0.98059
Dipole moment mu (Debye): 4.5884
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1092.142
Zero-point vibrational energy (Hartree): 0.077716
Internal energy at 0 K (Hartree): -398.357576
Internal energy at 298.15 K (Hartree): -398.350174
Enthalpy at 298.15 K (Hartree): -398.349229
Free energy at 298.15 K (Hartree): -398.389729
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1431.2934357171
Atomization energy at 298.15 K (kcal/mol): -1437.31563959
Atomization enthalpy at 298.15 K (kcal/mol): -1443.832948064
Atomization free energy at 298.15 K (kcal/mol): -1348.7050937