Molecule SMILES: c1cc(oc1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.6183, 1.29219, 0.95215
Dipole moment mu (Debye): 5.5462
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.1009
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1114.6666
Zero-point vibrational energy (Hartree): 0.078199
Internal energy at 0 K (Hartree): -435.533155
Internal energy at 298.15 K (Hartree): -435.525897
Enthalpy at 298.15 K (Hartree): -435.524953
Free energy at 298.15 K (Hartree): -435.565589
Heat capacity at 298.15 K (cal/mol K): 25.753
Atomization energy at 0 K (kcal/mol): -1404.7949856651
Atomization energy at 298.15 K (kcal/mol): -1410.906923325
Atomization enthalpy at 298.15 K (kcal/mol): -1417.424859308
Atomization free energy at 298.15 K (kcal/mol): -1322.126950005