Molecule SMILES: CC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 4.25383, 1.97631, 1.5017
Dipole moment mu (Debye): 2.7723
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 831.5516
Zero-point vibrational energy (Hartree): 0.121904
Internal energy at 0 K (Hartree): -308.505543
Internal energy at 298.15 K (Hartree): -308.497255
Enthalpy at 298.15 K (Hartree): -308.496311
Free energy at 298.15 K (Hartree): -308.538162
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1479.759093332
Atomization energy at 298.15 K (kcal/mol): -1487.890354954
Atomization enthalpy at 298.15 K (kcal/mol): -1496.18853397
Atomization free energy at 298.15 K (kcal/mol): -1382.598109808