Molecule SMILES: CC(O)(CC#C)C#N
Rotational constants A, B, C (GHz): 4.1127, 1.2814, 1.21736
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1018.0548
Zero-point vibrational energy (Hartree): 0.115338
Internal energy at 0 K (Hartree): -362.639964
Internal energy at 298.15 K (Hartree): -362.630947
Enthalpy at 298.15 K (Hartree): -362.630003
Free energy at 298.15 K (Hartree): -362.673227
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1511.6572583291
Atomization energy at 298.15 K (kcal/mol): -1519.33106589
Atomization enthalpy at 298.15 K (kcal/mol): -1527.628617397
Atomization free energy at 298.15 K (kcal/mol): -1412.150646163