Molecule SMILES: CC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 4.77627, 0.88377, 0.76814
Dipole moment mu (Debye): 2.1718
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1377.0642
Zero-point vibrational energy (Hartree): 0.093182
Internal energy at 0 K (Hartree): -361.449479
Internal energy at 298.15 K (Hartree): -361.440719
Enthalpy at 298.15 K (Hartree): -361.439775
Free energy at 298.15 K (Hartree): -361.484438
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1392.468826378
Atomization energy at 298.15 K (kcal/mol): -1398.526798264
Atomization enthalpy at 298.15 K (kcal/mol): -1405.638357761
Atomization free energy at 298.15 K (kcal/mol): -1307.397431248