Molecule SMILES: CC(C)C#CCCC=O
Rotational constants A, B, C (GHz): 5.56612, 0.45849, 0.44332
Dipole moment mu (Debye): 2.7861
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 2476.585
Zero-point vibrational energy (Hartree): 0.178912
Internal energy at 0 K (Hartree): -387.084249
Internal energy at 298.15 K (Hartree): -387.072997
Enthalpy at 298.15 K (Hartree): -387.072053
Free energy at 298.15 K (Hartree): -387.123794
Heat capacity at 298.15 K (cal/mol K): 38.266
Atomization energy at 0 K (kcal/mol): -2034.5209749621
Atomization energy at 298.15 K (kcal/mol): -2046.1248713901
Atomization enthalpy at 298.15 K (kcal/mol): -2057.979771418
Atomization free energy at 298.15 K (kcal/mol): -1896.709958418