Molecule SMILES: CC(CC#CCO)C=O
Rotational constants A, B, C (GHz): 4.41945, 0.57947, 0.53376
Dipole moment mu (Debye): 0.8878
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 2015.9052
Zero-point vibrational energy (Hartree): 0.155679
Internal energy at 0 K (Hartree): -423.004879
Internal energy at 298.15 K (Hartree): -422.994019
Enthalpy at 298.15 K (Hartree): -422.993075
Free energy at 298.15 K (Hartree): -423.043226
Heat capacity at 298.15 K (cal/mol K): 36.8
Atomization energy at 0 K (kcal/mol): -1848.3823527831
Atomization energy at 298.15 K (kcal/mol): -1858.4544997421
Atomization enthalpy at 298.15 K (kcal/mol): -1869.12340776
Atomization free energy at 298.15 K (kcal/mol): -1722.9345185571