Molecule SMILES: CC(C)(C#CC=O)C#N
Rotational constants A, B, C (GHz): 3.01734, 0.78526, 0.72127
Dipole moment mu (Debye): 2.4279
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1581.0741
Zero-point vibrational energy (Hartree): 0.120822
Internal energy at 0 K (Hartree): -400.740524
Internal energy at 298.15 K (Hartree): -400.730306
Enthalpy at 298.15 K (Hartree): -400.729362
Free energy at 298.15 K (Hartree): -400.777027
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1670.911512421
Atomization energy at 298.15 K (kcal/mol): -1678.720861926
Atomization enthalpy at 298.15 K (kcal/mol): -1687.610781929
Atomization free energy at 298.15 K (kcal/mol): -1564.31091101