Molecule SMILES: C1C=CC(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.20536, 1.67906, 1.23768
Dipole moment mu (Debye): 5.6189
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1012.755
Zero-point vibrational energy (Hartree): 0.088827
Internal energy at 0 K (Hartree): -415.612552
Internal energy at 298.15 K (Hartree): -415.604693
Enthalpy at 298.15 K (Hartree): -415.603749
Free energy at 298.15 K (Hartree): -415.645477
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1442.346379243
Atomization energy at 298.15 K (kcal/mol): -1448.969736738
Atomization enthalpy at 298.15 K (kcal/mol): -1456.080668726
Atomization free energy at 298.15 K (kcal/mol): -1353.248886369