Molecule SMILES: CC(C#N)C1=COC=C1
Rotational constants A, B, C (GHz): 3.27895, 1.17792, 0.92378
Dipole moment mu (Debye): 4.037
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1224.4833
Zero-point vibrational energy (Hartree): 0.125008
Internal energy at 0 K (Hartree): -400.792045
Internal energy at 298.15 K (Hartree): -400.783849
Enthalpy at 298.15 K (Hartree): -400.782905
Free energy at 298.15 K (Hartree): -400.825595
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1703.24140361
Atomization energy at 298.15 K (kcal/mol): -1712.319576313
Atomization enthalpy at 298.15 K (kcal/mol): -1721.2094963161
Atomization free energy at 298.15 K (kcal/mol): -1594.7877681221