Molecule SMILES: Cc1cc(co1)C#N
Rotational constants A, B, C (GHz): 7.0947, 1.26433, 1.08032
Dipole moment mu (Debye): 4.6551
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1025.1239
Zero-point vibrational energy (Hartree): 0.096343
Internal energy at 0 K (Hartree): -361.517219
Internal energy at 298.15 K (Hartree): -361.510178
Enthalpy at 298.15 K (Hartree): -361.509234
Free energy at 298.15 K (Hartree): -361.548654
Heat capacity at 298.15 K (cal/mol K): 25.284
Atomization energy at 0 K (kcal/mol): -1434.9762860381
Atomization energy at 298.15 K (kcal/mol): -1442.1129458951
Atomization enthalpy at 298.15 K (kcal/mol): -1449.224505392
Atomization free energy at 298.15 K (kcal/mol): -1347.6935491921