Molecule SMILES: CC(=O)CCCCCO
Rotational constants A, B, C (GHz): 6.55189, 0.42995, 0.40956
Dipole moment mu (Debye): 3.8783
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2622.7682
Zero-point vibrational energy (Hartree): 0.202194
Internal energy at 0 K (Hartree): -425.4513
Internal energy at 298.15 K (Hartree): -425.439547
Enthalpy at 298.15 K (Hartree): -425.438603
Free energy at 298.15 K (Hartree): -425.490565
Heat capacity at 298.15 K (cal/mol K): 39.893
Atomization energy at 0 K (kcal/mol): -2127.8303082441
Atomization energy at 298.15 K (kcal/mol): -2140.8963006421
Atomization enthalpy at 298.15 K (kcal/mol): -2153.93719268
Atomization free energy at 298.15 K (kcal/mol): -1976.216603736