Molecule SMILES: CC(=O)CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.48932, 1.04613, 0.84439
Dipole moment mu (Debye): 4.9801
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1381.4167
Zero-point vibrational energy (Hartree): 0.120383
Internal energy at 0 K (Hartree): -400.745241
Internal energy at 298.15 K (Hartree): -400.735266
Enthalpy at 298.15 K (Hartree): -400.734322
Free energy at 298.15 K (Hartree): -400.781304
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1673.8714723741
Atomization energy at 298.15 K (kcal/mol): -1681.8333065661
Atomization enthalpy at 298.15 K (kcal/mol): -1690.723226569
Atomization free energy at 298.15 K (kcal/mol): -1566.994767003