Molecule SMILES: c1cc(oc1)CC#N
Rotational constants A, B, C (GHz): 5.67215, 1.31536, 1.20006
Dipole moment mu (Debye): 4.157
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 969.2512
Zero-point vibrational energy (Hartree): 0.09684
Internal energy at 0 K (Hartree): -361.504106
Internal energy at 298.15 K (Hartree): -361.497329
Enthalpy at 298.15 K (Hartree): -361.496385
Free energy at 298.15 K (Hartree): -361.535985
Heat capacity at 298.15 K (cal/mol K): 24.298
Atomization energy at 0 K (kcal/mol): -1426.747760521
Atomization energy at 298.15 K (kcal/mol): -1434.050082754
Atomization enthalpy at 298.15 K (kcal/mol): -1441.161642251
Atomization free energy at 298.15 K (kcal/mol): -1339.743637671