Molecule SMILES: CC1=CC(C#N)C(=O)C1
Rotational constants A, B, C (GHz): 2.62825, 1.29721, 0.94437
Dipole moment mu (Debye): 5.673
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1226.5714
Zero-point vibrational energy (Hartree): 0.123335
Internal energy at 0 K (Hartree): -400.798635
Internal energy at 298.15 K (Hartree): -400.790096
Enthalpy at 298.15 K (Hartree): -400.789152
Free energy at 298.15 K (Hartree): -400.832669
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1707.37668792
Atomization energy at 298.15 K (kcal/mol): -1716.2396250361
Atomization enthalpy at 298.15 K (kcal/mol): -1725.129545039
Atomization free energy at 298.15 K (kcal/mol): -1599.2267667881