Molecule SMILES: CC(C)(C)C#CCC=O
Rotational constants A, B, C (GHz): 3.55508, 0.61613, 0.60078
Dipole moment mu (Debye): 2.7255
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1954.9107
Zero-point vibrational energy (Hartree): 0.177865
Internal energy at 0 K (Hartree): -387.085545
Internal energy at 298.15 K (Hartree): -387.074258
Enthalpy at 298.15 K (Hartree): -387.073314
Free energy at 298.15 K (Hartree): -387.125079
Heat capacity at 298.15 K (cal/mol K): 39.446
Atomization energy at 0 K (kcal/mol): -2035.3342266261
Atomization energy at 298.15 K (kcal/mol): -2046.9161602391
Atomization enthalpy at 298.15 K (kcal/mol): -2058.771060267
Atomization free energy at 298.15 K (kcal/mol): -1897.5163074831