Molecule SMILES: CCC(=O)CC#N
Rotational constants A, B, C (GHz): 8.78603, 1.31135, 1.16546
Dipole moment mu (Debye): 5.6727
Isotropic polarizability alpha (Bohr^3): 58.49
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 976.7854
Zero-point vibrational energy (Hartree): 0.111155
Internal energy at 0 K (Hartree): -324.614082
Internal energy at 298.15 K (Hartree): -324.60597
Enthalpy at 298.15 K (Hartree): -324.605025
Free energy at 298.15 K (Hartree): -324.648331
Heat capacity at 298.15 K (cal/mol K): 26.819
Atomization energy at 0 K (kcal/mol): -1399.264121339
Atomization energy at 298.15 K (kcal/mol): -1406.616644292
Atomization enthalpy at 298.15 K (kcal/mol): -1414.321199794
Atomization free energy at 298.15 K (kcal/mol): -1309.503351452