Molecule SMILES: CC(C#C)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.27229, 1.27905, 1.08271
Dipole moment mu (Debye): 2.147
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1242.0824
Zero-point vibrational energy (Hartree): 0.177783
Internal energy at 0 K (Hartree): -387.07603
Internal energy at 298.15 K (Hartree): -387.065184
Enthalpy at 298.15 K (Hartree): -387.06424
Free energy at 298.15 K (Hartree): -387.111273
Heat capacity at 298.15 K (cal/mol K): 39.983
Atomization energy at 0 K (kcal/mol): -2029.3634784911
Atomization energy at 298.15 K (kcal/mol): -2041.2221435731
Atomization enthalpy at 298.15 K (kcal/mol): -2053.077043601
Atomization free energy at 298.15 K (kcal/mol): -1888.8529182291