Molecule SMILES: CCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.99604, 2.30106, 1.38386
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 846.3506
Zero-point vibrational energy (Hartree): 0.111493
Internal energy at 0 K (Hartree): -324.603415
Internal energy at 298.15 K (Hartree): -324.595523
Enthalpy at 298.15 K (Hartree): -324.594579
Free energy at 298.15 K (Hartree): -324.636101
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1392.570482836
Atomization energy at 298.15 K (kcal/mol): -1400.0610577691
Atomization enthalpy at 298.15 K (kcal/mol): -1407.76624078
Atomization free energy at 298.15 K (kcal/mol): -1301.828916382