Molecule SMILES: CC(C#N)C#CCC=O
Rotational constants A, B, C (GHz): 3.82878, 0.59571, 0.54502
Dipole moment mu (Debye): 2.6533
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1951.8573
Zero-point vibrational energy (Hartree): 0.121089
Internal energy at 0 K (Hartree): -400.742135
Internal energy at 298.15 K (Hartree): -400.731985
Enthalpy at 298.15 K (Hartree): -400.731041
Free energy at 298.15 K (Hartree): -400.78024
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1671.9224294201
Atomization energy at 298.15 K (kcal/mol): -1679.7744495371
Atomization enthalpy at 298.15 K (kcal/mol): -1688.66436954
Atomization free energy at 298.15 K (kcal/mol): -1566.327097427